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


PUBCHEM-ZINC04513913

 MMsINC code: MMs03127085
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(CO)C(OC(=O)C)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H15N5O4/c1-6(19)20-7-2-9(21-8(7)3-18)17-5-16-10-11(13)14-4-15-12(10)17/h4-5,7-9,18H,2-3H2,1H3,(H2,13,14,15)/t7-,8-,9+/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)=71.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -1.98506  SlogP: -0.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07354  Sterimol/B1: 2.66783  Sterimol/B2: 2.98521  Sterimol/B3: 4.2477
  Sterimol/B4: 7.14838  Sterimol/L: 15.0548 
 
 Surface and Volume Properties
  Accessible surface: 503.541  Positive charged surface: 368.626  Negative charged surface: 134.915  Volume: 254.625
  Hydrophobic surface: 244.416  Hydrophilic surface: 259.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.