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CHEMBRIDGE-ZINC00290037

 MMsINC code: MMs00601930
Type: Tautomer
Formula: C11H8N4
SMILES:   [nH]1cc-2nc(nc-2cc1)-c1ccncc1
InChI:   InChI=1/C11H8N4/c1-4-12-5-2-8(1)11-14-9-3-6-13-7-10(9)15-11/h1-7,13H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.213 g/mol  logS: -1.97396  SlogP: 1.9715  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.5452e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09927  Sterimol/B3: 2.76687
  Sterimol/B4: 5.1568  Sterimol/L: 12.9373 
 
 Surface and Volume Properties
  Accessible surface: 388.286  Positive charged surface: 238.532  Negative charged surface: 144.219  Volume: 186.625
  Hydrophobic surface: 313.159  Hydrophilic surface: 75.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00601928
CHEMBRIDGE-ZINC00290037