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CHEMBRIDGE-ZINC00456323

MMsINC code: MMs00620985

Type: Neutral
Formula: C12H16N2O3
SMILES:   O=C(NC(CC)CC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H16N2O3/c1-3-10(4-2)13-12(15)9-6-5-7-11(8-9)14(16)17/h5-8,10H,3-4H2,1-2H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -3.3792  SlogP: 2.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100752  Sterimol/B1: 2.27665  Sterimol/B2: 2.72325  Sterimol/B3: 4.16649
  Sterimol/B4: 6.86646  Sterimol/L: 13.7645 
 
 Surface and Volume Properties
  Accessible surface: 455.23  Positive charged surface: 250.749  Negative charged surface: 204.481  Volume: 228.625
  Hydrophobic surface: 312.684  Hydrophilic surface: 142.546
 
 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.