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ENAMINE-ZINC04819613

 MMsINC code: MMs01553079
Type: Neutral
Formula: C15H12N4O2
SMILES:   OC(=O)c1c2[nH]cc(c2ccc1)\C=N\Nc1ncccc1
InChI:   InChI=1/C15H12N4O2/c20-15(21)12-5-3-4-11-10(8-17-14(11)12)9-18-19-13-6-1-2-7-16-13/h1-9,17H,(H,16,19)(H,20,21)/b18-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -2.31933  SlogP: 2.7071  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.92348e-06  Sterimol/B1: 2.10305  Sterimol/B2: 2.10609  Sterimol/B3: 4.29509
  Sterimol/B4: 5.34935  Sterimol/L: 16.8055 
 
 Surface and Volume Properties
  Accessible surface: 512.285  Positive charged surface: 308.077  Negative charged surface: 198.622  Volume: 260.75
  Hydrophobic surface: 322.118  Hydrophilic surface: 190.167
 
 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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Ions/Tautomers related molecules


MMs01553080
ENAMINE-ZINC04819613