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PUBCHEM-ZINC05116288

 MMsINC code: MMs03204047
Type: Neutral
Formula: C14H14N2O2
SMILES:   O1c2c(N=C3CC(=O)C(=N)CC13C)cc(cc2)C
InChI:   InChI=1/C14H14N2O2/c1-8-3-4-12-10(5-8)16-13-6-11(17)9(15)7-14(13,2)18-12/h3-5,15H,6-7H2,1-2H3/b15-9-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=75.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -3.61701  SlogP: 2.60129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083401  Sterimol/B1: 3.24869  Sterimol/B2: 3.45258  Sterimol/B3: 3.97949
  Sterimol/B4: 5.10766  Sterimol/L: 13.8287 
 
 Surface and Volume Properties
  Accessible surface: 450.098  Positive charged surface: 264.37  Negative charged surface: 185.728  Volume: 231.5
  Hydrophobic surface: 321.236  Hydrophilic surface: 128.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.