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IFLAB-ZINC04118792

 MMsINC code: MMs02017308
Type: Neutral
Formula: C17H14N2O2
SMILES:   o1cnc(C)c1C(=O)Nc1ccccc1-c1ccccc1
InChI:   InChI=1/C17H14N2O2/c1-12-16(21-11-18-12)17(20)19-15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=79.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -5.06209  SlogP: 3.90232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568156  Sterimol/B1: 2.71584  Sterimol/B2: 3.48283  Sterimol/B3: 5.63882
  Sterimol/B4: 5.96457  Sterimol/L: 13.3836 
 
 Surface and Volume Properties
  Accessible surface: 509.182  Positive charged surface: 307.694  Negative charged surface: 197.759  Volume: 270.25
  Hydrophobic surface: 422.401  Hydrophilic surface: 86.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.