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PUBCHEM-ZINC05307407

 MMsINC code: MMs03235974
Type: Neutral
Formula: C9H12N2O
SMILES:   O=C(Nc1nc(ccc1)C)CC
InChI:   InChI=1/C9H12N2O/c1-3-9(12)11-8-6-4-5-7(2)10-8/h4-6H,3H2,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -1.16261  SlogP: 1.73852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242685  Sterimol/B1: 2.41409  Sterimol/B2: 2.43046  Sterimol/B3: 3.33872
  Sterimol/B4: 5.29848  Sterimol/L: 12.2659 
 
 Surface and Volume Properties
  Accessible surface: 382.053  Positive charged surface: 258.167  Negative charged surface: 123.886  Volume: 170.25
  Hydrophobic surface: 303.744  Hydrophilic surface: 78.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.