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PUBCHEM-ZINC02083216

 MMsINC code: MMs02870944
Type: Neutral
Formula: C4H5ClN2O2
SMILES:   ClC(=O)N1CCNC1=O
InChI:   InChI=1/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.45525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.549 g/mol  logS: -0.85573  SlogP: 0.3704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841358  Sterimol/B1: 2.38126  Sterimol/B2: 2.38185  Sterimol/B3: 2.87775
  Sterimol/B4: 4.6172  Sterimol/L: 8.57066 
 
 Surface and Volume Properties
  Accessible surface: 286.336  Positive charged surface: 157.118  Negative charged surface: 129.218  Volume: 114.75
  Hydrophobic surface: 95.2872  Hydrophilic surface: 191.0488
 
 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.