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ACROSORGANICS-ZINC03861609

MMsINC code: MMs00016017

Type: Neutral
Formula: C6H4ClN3O4
SMILES:   Clc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChI:   InChI=1/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.568 g/mol  logS: -3.42051  SlogP: 1.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00991148  Sterimol/B1: 2.43303  Sterimol/B2: 2.43363  Sterimol/B3: 3.61044
  Sterimol/B4: 6.35764  Sterimol/L: 10.2296 
 
 Surface and Volume Properties
  Accessible surface: 350.229  Positive charged surface: 96.6567  Negative charged surface: 253.572  Volume: 154.125
  Hydrophobic surface: 148.21  Hydrophilic surface: 202.019
 
 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.