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ASINEX-ZINC00529230

 MMsINC code: MMs00138165
Type: Neutral
Formula: C13H12N2O2
SMILES:   OC(=O)c1cc(NCc2cccnc2)ccc1
InChI:   InChI=1/C13H12N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/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)=49.9098 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: 0.0547048  Sterimol/B1: 2.5228  Sterimol/B2: 3.39434  Sterimol/B3: 3.8368
  Sterimol/B4: 6.29805  Sterimol/L: 15.2762 
 
 Surface and Volume Properties
  Accessible surface: 458.466  Positive charged surface: 290.026  Negative charged surface: 168.44  Volume: 221
  Hydrophobic surface: 327.626  Hydrophilic surface: 130.84
 
 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


MMs00138166
ASINEX-ZINC00529230