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PUBCHEM-ZINC00400591

 MMsINC code: MMs02675604
Type: Neutral
Formula: C6H7ClN2O2
SMILES:   ClC1=CN(C)C(=O)N(C)C1=O
InChI:   InChI=1/C6H7ClN2O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.56423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.587 g/mol  logS: -1.0319  SlogP: 0.6993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433981  Sterimol/B1: 2.37471  Sterimol/B2: 2.37582  Sterimol/B3: 2.88132
  Sterimol/B4: 6.58294  Sterimol/L: 9.5058 
 
 Surface and Volume Properties
  Accessible surface: 327.288  Positive charged surface: 197.227  Negative charged surface: 130.06  Volume: 144.375
  Hydrophobic surface: 256.095  Hydrophilic surface: 71.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.