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MAYBRIDGE-ZINC00085228

 MMsINC code: MMs02129518
Type: Tautomer
Formula: C13H11N3
SMILES:   [nH]1cc-2nc(nc-2cc1)-c1ccc(cc1)C
InChI:   InChI=1/C13H11N3/c1-9-2-4-10(5-3-9)13-15-11-6-7-14-8-12(11)16-13/h2-8,14H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.252 g/mol  logS: -3.70602  SlogP: 2.88492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004179  Sterimol/B1: 2.10559  Sterimol/B2: 2.51216  Sterimol/B3: 3.95312
  Sterimol/B4: 3.97081  Sterimol/L: 14.5754 
 
 Surface and Volume Properties
  Accessible surface: 434.051  Positive charged surface: 233.332  Negative charged surface: 195.409  Volume: 209.625
  Hydrophobic surface: 373.186  Hydrophilic surface: 60.865
 
 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:


MMs02129516
MAYBRIDGE-ZINC00085228