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PUBCHEM-ZINC03609637

 MMsINC code: MMs03021487
Type: Neutral
Formula: C13H12N2O2
SMILES:   OC(=O)c1ccccc1Nc1ccccc1N
InChI:   InChI=1/C13H12N2O2/c14-10-6-2-4-8-12(10)15-11-7-3-1-5-9(11)13(16)17/h1-8,15H,14H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.69548  SlogP: 2.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253744  Sterimol/B1: 3.72041  Sterimol/B2: 4.22276  Sterimol/B3: 4.33191
  Sterimol/B4: 5.67375  Sterimol/L: 12.3429 
 
 Surface and Volume Properties
  Accessible surface: 430.714  Positive charged surface: 261.965  Negative charged surface: 168.748  Volume: 216.5
  Hydrophobic surface: 291.838  Hydrophilic surface: 138.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03021488
PUBCHEM-ZINC03609637