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OAKWOOD-ZINC04290337

 MMsINC code: MMs02550976
Type: Neutral
Formula: C8H12N2O2
SMILES:   O(C(=O)c1n(cc(N)c1)CC)C
InChI:   InChI=1/C8H12N2O2/c1-3-10-5-6(9)4-7(10)8(11)12-2/h4-5H,3,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.88116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.30485  SlogP: 1.1432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677783  Sterimol/B1: 2.08068  Sterimol/B2: 2.29132  Sterimol/B3: 3.40123
  Sterimol/B4: 6.46684  Sterimol/L: 11.5273 
 
 Surface and Volume Properties
  Accessible surface: 369.541  Positive charged surface: 276.446  Negative charged surface: 93.0954  Volume: 165.625
  Hydrophobic surface: 229.827  Hydrophilic surface: 139.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.