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CHEMBRIDGE-ZINC02735166

MMsINC code: MMs00714295

Type: Neutral
Formula: C12H16N2O3
SMILES:   O=C(Nc1cccc([N+](=O)[O-])c1C)CCCC
InChI:   InChI=1/C12H16N2O3/c1-3-4-8-12(15)13-10-6-5-7-11(9(10)2)14(16)17/h5-7H,3-4,8H2,1-2H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -3.77724  SlogP: 3.03192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244402  Sterimol/B1: 2.54476  Sterimol/B2: 3.14208  Sterimol/B3: 4.31195
  Sterimol/B4: 4.48518  Sterimol/L: 16.0757 
 
 Surface and Volume Properties
  Accessible surface: 463.974  Positive charged surface: 276.224  Negative charged surface: 187.75  Volume: 227.375
  Hydrophobic surface: 336.452  Hydrophilic surface: 127.522
 
 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.