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CHEMBRIDGE-ZINC00191228

 MMsINC code: MMs00594425
Type: Tautomer
Formula: C12H9N3
SMILES:   [nH]1cc-2nc(nc-2cc1)-c1ccccc1
InChI:   InChI=1/C12H9N3/c1-2-4-9(5-3-1)12-14-10-6-7-13-8-11(10)15-12/h1-8,13H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.225 g/mol  logS: -3.2321  SlogP: 2.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.64895e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09997  Sterimol/B3: 3.95149
  Sterimol/B4: 3.97197  Sterimol/L: 13.6649 
 
 Surface and Volume Properties
  Accessible surface: 402.521  Positive charged surface: 205.218  Negative charged surface: 191.767  Volume: 192.5
  Hydrophobic surface: 343.729  Hydrophilic surface: 58.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00594423
CHEMBRIDGE-ZINC00191228