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PUBCHEM-ZINC01286922

 MMsINC code: MMs02794778
Type: Neutral
Formula: C12H11N3O2
SMILES:   OC(=O)CNc1ncnc(c1)-c1ccccc1
InChI:   InChI=1/C12H11N3O2/c16-12(17)7-13-11-6-10(14-8-15-11)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,16,17)(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -2.78648  SlogP: 1.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00526159  Sterimol/B1: 2.37312  Sterimol/B2: 2.37697  Sterimol/B3: 3.12657
  Sterimol/B4: 7.15834  Sterimol/L: 14.1336 
 
 Surface and Volume Properties
  Accessible surface: 446.19  Positive charged surface: 265.239  Negative charged surface: 175.416  Volume: 213.375
  Hydrophobic surface: 247.311  Hydrophilic surface: 198.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02794779
PUBCHEM-ZINC01286922