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PUBCHEM-ZINC05113225

 MMsINC code: MMs03201581
Type: Ionized
Formula: C4H12ClN2+
SMILES:   ClNCCCC[NH3+]
InChI:   InChI=1/C4H11ClN2/c5-7-4-2-1-3-6/h7H,1-4,6H2/p+1

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Potential Energy
Epot(MMFF94)=-0.887909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.607 g/mol  logS: -0.12362  SlogP: -0.2481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075023  Sterimol/B1: 2.34136  Sterimol/B2: 2.45579  Sterimol/B3: 2.60731
  Sterimol/B4: 3.13178  Sterimol/L: 11.801 
 
 Surface and Volume Properties
  Accessible surface: 324.166  Positive charged surface: 231.071  Negative charged surface: 93.0948  Volume: 127.5
  Hydrophobic surface: 212.571  Hydrophilic surface: 111.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03201580
PUBCHEM-ZINC05113225