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IBS-ZINC04837086

 MMsINC code: MMs01900186
Type: Neutral
Formula: C12H16N2O
SMILES:   O=C(C=[N+]=[N-])C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H16N2O/c13-14-7-11(15)12-4-8-1-9(5-12)3-10(2-8)6-12/h7-10H,1-6H2/t8-,9+,10-,12-

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Potential Energy
Epot(MMFF94)=39.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -3.57378  SlogP: 2.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331687  Sterimol/B1: 2.37587  Sterimol/B2: 3.22449  Sterimol/B3: 4.52732
  Sterimol/B4: 4.87355  Sterimol/L: 11.8682 
 
 Surface and Volume Properties
  Accessible surface: 382.908  Positive charged surface: 237.293  Negative charged surface: 145.616  Volume: 196.75
  Hydrophobic surface: 285.73  Hydrophilic surface: 97.178
 
 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.