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NCID-ZINC01673866

 MMsINC code: MMs02309642
Type: Neutral
Formula: C9H7Cl2NO2
SMILES:   ClC\C=C(\Cl)/c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H7Cl2NO2/c10-5-4-9(11)7-2-1-3-8(6-7)12(13)14/h1-4,6H,5H2/b9-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.066 g/mol  logS: -4.2506  SlogP: 3.4133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167765  Sterimol/B1: 2.50276  Sterimol/B2: 2.55369  Sterimol/B3: 3.33828
  Sterimol/B4: 6.21052  Sterimol/L: 13.2898 
 
 Surface and Volume Properties
  Accessible surface: 402.003  Positive charged surface: 124.494  Negative charged surface: 277.509  Volume: 186
  Hydrophobic surface: 227.797  Hydrophilic surface: 174.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.