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ENAMINE-ZINC03206899

 MMsINC code: MMs01306297
Type: Tautomer
Formula: C16H14N4
SMILES:   [nH]1c2c(nc1N\N=C\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C16H14N4/c1-2-7-13(8-3-1)9-6-12-17-20-16-18-14-10-4-5-11-15(14)19-16/h1-12H,(H2,18,19,20)/b9-6+,17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.316 g/mol  logS: -4.53417  SlogP: 3.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.19827e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09902  Sterimol/B3: 3.17908
  Sterimol/B4: 5.10879  Sterimol/L: 18.9085 
 
 Surface and Volume Properties
  Accessible surface: 546.078  Positive charged surface: 308.753  Negative charged surface: 237.325  Volume: 265.25
  Hydrophobic surface: 432.131  Hydrophilic surface: 113.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01306296
ENAMINE-ZINC03206899