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CHEMBRIDGE-ZINC00513908

 MMsINC code: MMs00630599
Type: Tautomer
Formula: C13H11N3
SMILES:   [nH]1c2c(nc1-c1ccncc1)cc(cc2)C
InChI:   InChI=1/C13H11N3/c1-9-2-3-11-12(8-9)16-13(15-11)10-4-6-14-7-5-10/h2-8H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.252 g/mol  logS: -3.70602  SlogP: 2.93332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00474385  Sterimol/B1: 2.1033  Sterimol/B2: 2.51223  Sterimol/B3: 3.05902
  Sterimol/B4: 5.19293  Sterimol/L: 14.1251 
 
 Surface and Volume Properties
  Accessible surface: 433.204  Positive charged surface: 280.53  Negative charged surface: 152.674  Volume: 206.875
  Hydrophobic surface: 380.977  Hydrophilic surface: 52.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00630598
CHEMBRIDGE-ZINC00513908