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MAYBRIDGE-ZINC00084563

 MMsINC code: MMs02129410
Type: Neutral
Formula: C12H12N2O2
SMILES:   O(CC)C(=O)/C(=C/Nc1ccccc1)/C#N
InChI:   InChI=1/C12H12N2O2/c1-2-16-12(15)10(8-13)9-14-11-6-4-3-5-7-11/h3-7,9,14H,2H2,1H3/b10-9-

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Potential Energy
Epot(MMFF94)=48.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.57625  SlogP: 2.06908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00953123  Sterimol/B1: 2.46266  Sterimol/B2: 2.59719  Sterimol/B3: 3.53089
  Sterimol/B4: 6.19761  Sterimol/L: 15.1657 
 
 Surface and Volume Properties
  Accessible surface: 467.951  Positive charged surface: 267.664  Negative charged surface: 200.287  Volume: 214.875
  Hydrophobic surface: 330.573  Hydrophilic surface: 137.378
 
 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.