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CHEMDIV-ZINC00258911

 MMsINC code: MMs00847046
Type: Neutral
Formula: C13H12N2O2
SMILES:   OC(=O)c1ccccc1NCc1ccncc1
InChI:   InChI=1/C13H12N2O2/c16-13(17)11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/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)=58.9971 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: 0.0900467  Sterimol/B1: 3.53514  Sterimol/B2: 3.61579  Sterimol/B3: 3.62765
  Sterimol/B4: 6.23144  Sterimol/L: 13.3769 
 
 Surface and Volume Properties
  Accessible surface: 450.603  Positive charged surface: 296.284  Negative charged surface: 154.319  Volume: 219.125
  Hydrophobic surface: 339.062  Hydrophilic surface: 111.541
 
 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


MMs00847047
CHEMDIV-ZINC00258911