logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04880491

 MMsINC code: MMs02412144
Type: Neutral
Formula: C15H18N6O7
SMILES:   O1C(COC(=O)C)C(N(N=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C15H18N6O7/c1-7(22)26-4-9-11(20(3)19-25)12(27-8(2)23)15(28-9)21-6-18-10-13(21)16-5-17-14(10)24/h5-6,9,11-12,15H,4H2,1-3H3,(H,16,17,24)/t9-,11-,12+,15-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=88.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.344 g/mol  logS: -2.2537  SlogP: -0.2442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146908  Sterimol/B1: 2.39385  Sterimol/B2: 4.34869  Sterimol/B3: 4.71619
  Sterimol/B4: 9.04889  Sterimol/L: 15.9081 
 
 Surface and Volume Properties
  Accessible surface: 612.19  Positive charged surface: 390.984  Negative charged surface: 221.206  Volume: 331.375
  Hydrophobic surface: 409.214  Hydrophilic surface: 202.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.