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ENAMINE-ZINC03888177

 MMsINC code: MMs01529241
Type: Neutral
Formula: C9H12N2O
SMILES:   O=C(NCC)c1cc(N)ccc1
InChI:   InChI=1/C9H12N2O/c1-2-11-9(12)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -1.5791  SlogP: 1.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138881  Sterimol/B1: 2.37539  Sterimol/B2: 2.37657  Sterimol/B3: 4.04963
  Sterimol/B4: 4.12799  Sterimol/L: 13.0602 
 
 Surface and Volume Properties
  Accessible surface: 378.962  Positive charged surface: 250.381  Negative charged surface: 128.582  Volume: 170.875
  Hydrophobic surface: 249.259  Hydrophilic surface: 129.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.