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ASINEX-ZINC00528718

 MMsINC code: MMs00138146
Type: Neutral
Formula: C13H12N2O2
SMILES:   OC(=O)c1cc(NCc2ccncc2)ccc1
InChI:   InChI=1/C13H12N2O2/c16-13(17)11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-8,15H,9H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -1.6605  SlogP: 2.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695424  Sterimol/B1: 2.52793  Sterimol/B2: 3.62252  Sterimol/B3: 3.62262
  Sterimol/B4: 6.28605  Sterimol/L: 14.711 
 
 Surface and Volume Properties
  Accessible surface: 456.342  Positive charged surface: 292.698  Negative charged surface: 163.644  Volume: 221.5
  Hydrophobic surface: 325.628  Hydrophilic surface: 130.714
 
 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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Ions/Tautomers related molecules


MMs00138147
ASINEX-ZINC00528718