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ASINEX-ZINC00346706

 MMsINC code: MMs00121896
Type: Neutral
Formula: C10H8ClN3O2
SMILES:   Clc1ccc(cc1)Cn1cc([N+](=O)[O-])nc1
InChI:   InChI=1/C10H8ClN3O2/c11-9-3-1-8(2-4-9)5-13-6-10(12-7-13)14(15)16/h1-4,6-7H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.646 g/mol  logS: -3.48679  SlogP: 2.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143512  Sterimol/B1: 2.92651  Sterimol/B2: 3.57292  Sterimol/B3: 3.87324
  Sterimol/B4: 5.19958  Sterimol/L: 13.5749 
 
 Surface and Volume Properties
  Accessible surface: 419.985  Positive charged surface: 178.721  Negative charged surface: 241.264  Volume: 201.875
  Hydrophobic surface: 279.538  Hydrophilic surface: 140.447
 
 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.