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CHEMBRIDGE-ZINC00146453

 MMsINC code: MMs00591778
Type: Neutral
Formula: C15H13N3O4
SMILES:   O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1C
InChI:   InChI=1/C15H13N3O4/c1-10-4-2-3-5-13(10)15(20)17-16-14(19)11-6-8-12(9-7-11)18(21)22/h2-9H,1H3,(H,16,19)(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -4.84755  SlogP: 1.97802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265407  Sterimol/B1: 2.01655  Sterimol/B2: 2.09638  Sterimol/B3: 2.49535
  Sterimol/B4: 6.72302  Sterimol/L: 18.0529 
 
 Surface and Volume Properties
  Accessible surface: 518.991  Positive charged surface: 240.922  Negative charged surface: 278.069  Volume: 264.75
  Hydrophobic surface: 354.758  Hydrophilic surface: 164.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.