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ENAMINE-ZINC05216079

 MMsINC code: MMs01600229
Type: Neutral
Formula: C13H12N2O2
SMILES:   o1nc(C)c(COc2ccccc2C#N)c1C
InChI:   InChI=1/C13H12N2O2/c1-9-12(10(2)17-15-9)8-16-13-6-4-3-5-11(13)7-14/h3-6H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=59.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.82722  SlogP: 3.00852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198628  Sterimol/B1: 2.07538  Sterimol/B2: 3.91386  Sterimol/B3: 5.63275
  Sterimol/B4: 7.16811  Sterimol/L: 12.8105 
 
 Surface and Volume Properties
  Accessible surface: 458.097  Positive charged surface: 241.624  Negative charged surface: 216.473  Volume: 225.125
  Hydrophobic surface: 352.068  Hydrophilic surface: 106.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.