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NCID-ZINC01678545

 MMsINC code: MMs02313278
Type: Neutral
Formula: C5H7ClN2O2
SMILES:   ClCCN1C(=O)CNC1=O
InChI:   InChI=1/C5H7ClN2O2/c6-1-2-8-4(9)3-7-5(8)10/h1-3H2,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.576 g/mol  logS: -0.79977  SlogP: -0.223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132302  Sterimol/B1: 2.55384  Sterimol/B2: 2.89161  Sterimol/B3: 3.4084
  Sterimol/B4: 4.5776  Sterimol/L: 10.3984 
 
 Surface and Volume Properties
  Accessible surface: 318.29  Positive charged surface: 179.447  Negative charged surface: 138.843  Volume: 131.125
  Hydrophobic surface: 114.041  Hydrophilic surface: 204.249
 
 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.