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ASINEX-ZINC04535388

 MMsINC code: MMs00349146
Type: Tautomer
Formula: C15H12N4
SMILES:   [nH]1cccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C15H12N4/c1-10-4-5-13-14(7-10)19-15(18-13)11(9-16)8-12-3-2-6-17-12/h2-8,17H,1H3,(H,18,19)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.289 g/mol  logS: -3.3407  SlogP: 3.2636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00331819  Sterimol/B1: 2.14702  Sterimol/B2: 2.50308  Sterimol/B3: 4.27729
  Sterimol/B4: 4.83128  Sterimol/L: 16.4552 
 
 Surface and Volume Properties
  Accessible surface: 483.428  Positive charged surface: 253.975  Negative charged surface: 229.452  Volume: 242
  Hydrophobic surface: 361.16  Hydrophilic surface: 122.268
 
 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:


MMs00349145
ASINEX-ZINC04535388