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PUBCHEM-ZINC05113225

 MMsINC code: MMs03201580
Type: Neutral
Formula: C4H11ClN2
SMILES:   ClNCCCCN
InChI:   InChI=1/C4H11ClN2/c5-7-4-2-1-3-6/h7H,1-4,6H2

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Potential Energy
Epot(MMFF94)=-4.51767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.599 g/mol  logS: -0.14801  SlogP: 0.4687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706015  Sterimol/B1: 2.35297  Sterimol/B2: 2.51025  Sterimol/B3: 2.81514
  Sterimol/B4: 3.19257  Sterimol/L: 11.751 
 
 Surface and Volume Properties
  Accessible surface: 319.958  Positive charged surface: 211.942  Negative charged surface: 108.016  Volume: 123.25
  Hydrophobic surface: 222.51  Hydrophilic surface: 97.448
 
 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


MMs03201581
PUBCHEM-ZINC05113225