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ASINEX-ZINC00930769

 MMsINC code: MMs00224580
Type: Neutral
Formula: C14H14N2O2
SMILES:   OC(=O)c1cccnc1Nc1ccc(cc1C)C
InChI:   InChI=1/C14H14N2O2/c1-9-5-6-12(10(2)8-9)16-13-11(14(17)18)4-3-7-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.66211  SlogP: 3.14024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206388  Sterimol/B1: 2.50929  Sterimol/B2: 2.62248  Sterimol/B3: 4.18325
  Sterimol/B4: 5.52999  Sterimol/L: 13.4152 
 
 Surface and Volume Properties
  Accessible surface: 464.877  Positive charged surface: 297.367  Negative charged surface: 167.509  Volume: 233.75
  Hydrophobic surface: 367.41  Hydrophilic surface: 97.467
 
 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


MMs00224581
ASINEX-ZINC00930769