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


NCID-ZINC05008966

 MMsINC code: MMs02427321
Type: Neutral
Formula: C13H16N6O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(=O)NO
InChI:   InChI=1/C13H16N6O5/c1-13(2)23-6-7(11(20)18-21)22-12(8(6)24-13)19-4-17-5-9(14)15-3-16-10(5)19/h3-4,6-8,12,21H,1-2H3,(H,18,20)(H2,14,15,16)/t6-,7-,8+,12+/m0/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)=110.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.308 g/mol  logS: -2.79675  SlogP: -0.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125103  Sterimol/B1: 2.40185  Sterimol/B2: 3.17732  Sterimol/B3: 4.42305
  Sterimol/B4: 7.84094  Sterimol/L: 14.3243 
 
 Surface and Volume Properties
  Accessible surface: 540.747  Positive charged surface: 385.373  Negative charged surface: 155.374  Volume: 282.5
  Hydrophobic surface: 204.08  Hydrophilic surface: 336.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.