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PUBCHEM-ZINC05957028

 MMsINC code: MMs03460034
Type: Neutral
Formula: C11H12N2O
SMILES:   O=C1C=CN(c2nc(ccc12)C)CC
InChI:   InChI=1/C11H12N2O/c1-3-13-7-6-10(14)9-5-4-8(2)12-11(9)13/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.73233  SlogP: 1.92632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711901  Sterimol/B1: 2.09542  Sterimol/B2: 2.53225  Sterimol/B3: 3.4365
  Sterimol/B4: 7.73079  Sterimol/L: 10.516 
 
 Surface and Volume Properties
  Accessible surface: 387.062  Positive charged surface: 244.64  Negative charged surface: 142.422  Volume: 187.625
  Hydrophobic surface: 305.733  Hydrophilic surface: 81.329
 
 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.