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CHEMDIV-ZINC02023193

 MMsINC code: MMs00869700
Type: Neutral
Formula: C12H14N2O
SMILES:   O=C1N(C2=C(CCCC2)C=C1)CCC#N
InChI:   InChI=1/C12H14N2O/c13-8-3-9-14-11-5-2-1-4-10(11)6-7-12(14)15/h6-7H,1-5,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -1.7817  SlogP: 2.12658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998717  Sterimol/B1: 2.66541  Sterimol/B2: 3.06869  Sterimol/B3: 3.16899
  Sterimol/B4: 6.7483  Sterimol/L: 12.0278 
 
 Surface and Volume Properties
  Accessible surface: 408.525  Positive charged surface: 262.138  Negative charged surface: 146.387  Volume: 204.625
  Hydrophobic surface: 291.225  Hydrophilic surface: 117.3
 
 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.