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NCID-ZINC01565777

 MMsINC code: MMs02227257
Type: Neutral
Formula: C7H7ClN2O2
SMILES:   ClC=1C=CC(=O)N(C=1)C(=O)NC
InChI:   InChI=1/C7H7ClN2O2/c1-9-7(12)10-4-5(8)2-3-6(10)11/h2-4H,1H3,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.598 g/mol  logS: -1.64371  SlogP: 0.9133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140563  Sterimol/B1: 2.36975  Sterimol/B2: 2.37681  Sterimol/B3: 4.33951
  Sterimol/B4: 4.86836  Sterimol/L: 10.9294 
 
 Surface and Volume Properties
  Accessible surface: 348.842  Positive charged surface: 178.88  Negative charged surface: 169.961  Volume: 155.75
  Hydrophobic surface: 260.931  Hydrophilic surface: 87.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.