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CHEMBRIDGE-ZINC04688273

 MMsINC code: MMs00776981
Type: Neutral
Formula: C11H15N3O3
SMILES:   O1CCN(CC1)c1cc(NC)c([N+](=O)[O-])cc1
InChI:   InChI=1/C11H15N3O3/c1-12-10-8-9(2-3-11(10)14(15)16)13-4-6-17-7-5-13/h2-3,8,12H,4-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -2.19046  SlogP: 1.4731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054197  Sterimol/B1: 2.04899  Sterimol/B2: 2.65808  Sterimol/B3: 3.5073
  Sterimol/B4: 7.14564  Sterimol/L: 12.5842 
 
 Surface and Volume Properties
  Accessible surface: 436.72  Positive charged surface: 308.397  Negative charged surface: 128.323  Volume: 218.375
  Hydrophobic surface: 320.011  Hydrophilic surface: 116.709
 
 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.