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CHEMBRIDGE-ZINC01753170

 MMsINC code: MMs00695538
Type: Neutral
Formula: C18H16N4O3
SMILES:   O1CCN(CC1)c1nc(nc2c1cccc2)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H16N4O3/c23-22(24)14-5-3-4-13(12-14)17-19-16-7-2-1-6-15(16)18(20-17)21-8-10-25-11-9-21/h1-7,12H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -6.14046  SlogP: 3.0416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626647  Sterimol/B1: 3.2728  Sterimol/B2: 3.57738  Sterimol/B3: 3.57886
  Sterimol/B4: 8.687  Sterimol/L: 15.0402 
 
 Surface and Volume Properties
  Accessible surface: 564.649  Positive charged surface: 325.415  Negative charged surface: 230.532  Volume: 306.5
  Hydrophobic surface: 432.991  Hydrophilic surface: 131.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.