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PUBCHEM-ZINC05113226

 MMsINC code: MMs03201582
Type: Neutral
Formula: C4H10Cl2N2
SMILES:   ClNCCCCNCl
InChI:   InChI=1/C4H10Cl2N2/c5-7-3-1-2-4-8-6/h7-8H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.14977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.044 g/mol  logS: -0.91922  SlogP: 1.2534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730955  Sterimol/B1: 2.11384  Sterimol/B2: 2.37495  Sterimol/B3: 2.37586
  Sterimol/B4: 3.03191  Sterimol/L: 13.1055 
 
 Surface and Volume Properties
  Accessible surface: 349.382  Positive charged surface: 171.032  Negative charged surface: 178.35  Volume: 139.625
  Hydrophobic surface: 291.884  Hydrophilic surface: 57.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.