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CHEMBLOCK-ZINC00235525

 MMsINC code: MMs00503318
Type: Neutral
Formula: C13H8N2O3
SMILES:   o1nc(c2cc([N+](=O)[O-])ccc12)-c1ccccc1
InChI:   InChI=1/C13H8N2O3/c16-15(17)10-6-7-12-11(8-10)13(14-18-12)9-4-2-1-3-5-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.218 g/mol  logS: -5.06332  SlogP: 3.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265409  Sterimol/B1: 2.5979  Sterimol/B2: 2.75117  Sterimol/B3: 4.07012
  Sterimol/B4: 5.48009  Sterimol/L: 12.7928 
 
 Surface and Volume Properties
  Accessible surface: 429.626  Positive charged surface: 168.589  Negative charged surface: 255.251  Volume: 211.875
  Hydrophobic surface: 318.066  Hydrophilic surface: 111.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.