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APOLLO-ZINC00153901

 MMsINC code: MMs00044129
Type: Neutral
Formula: C5H5ClN2O2
SMILES:   ClC=1NC(=O)N(C)C(=O)C=1
InChI:   InChI=1/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.56 g/mol  logS: -1.4271  SlogP: 0.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293027  Sterimol/B1: 2.09939  Sterimol/B2: 2.51314  Sterimol/B3: 3.96417
  Sterimol/B4: 3.96716  Sterimol/L: 9.94663 
 
 Surface and Volume Properties
  Accessible surface: 306.905  Positive charged surface: 156.787  Negative charged surface: 150.118  Volume: 124.625
  Hydrophobic surface: 182.674  Hydrophilic surface: 124.231
 
 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.