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ASINEX-ZINC00241706

 MMsINC code: MMs00097390
Type: Neutral
Formula: C12H10N2O3
SMILES:   O(c1cc(N)ccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H10N2O3/c13-9-2-1-3-12(8-9)17-11-6-4-10(5-7-11)14(15)16/h1-8H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -3.6787  SlogP: 2.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872841  Sterimol/B1: 2.54318  Sterimol/B2: 3.58954  Sterimol/B3: 3.67707
  Sterimol/B4: 5.25944  Sterimol/L: 14.36 
 
 Surface and Volume Properties
  Accessible surface: 430.447  Positive charged surface: 217.171  Negative charged surface: 213.277  Volume: 207.125
  Hydrophobic surface: 287.153  Hydrophilic surface: 143.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.