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ASINEX-ZINC04937114

 MMsINC code: MMs00405807
Type: Tautomer
Formula: C15H12N4
SMILES:   [nH]1c2c(nc1)cc(cc2)Cc1cc2nc[nH]c2cc1
InChI:   InChI=1/C15H12N4/c1-3-12-14(18-8-16-12)6-10(1)5-11-2-4-13-15(7-11)19-9-17-13/h1-4,6-9H,5H2,(H,16,18)(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.289 g/mol  logS: -4.34066  SlogP: 3.02997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14047  Sterimol/B1: 2.65928  Sterimol/B2: 3.38715  Sterimol/B3: 4.12037
  Sterimol/B4: 5.57509  Sterimol/L: 14.326 
 
 Surface and Volume Properties
  Accessible surface: 463.544  Positive charged surface: 318.916  Negative charged surface: 144.627  Volume: 241.375
  Hydrophobic surface: 354.852  Hydrophilic surface: 108.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00405806
ASINEX-ZINC04937114