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PUBCHEM-ZINC05700567

 MMsINC code: MMs03353043
Type: Neutral
Formula: C7H19N3
SMILES:   N(CCCNC)CCCN
InChI:   InChI=1/C7H19N3/c1-9-5-3-7-10-6-2-4-8/h9-10H,2-8H2,1H3

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Potential Energy
Epot(MMFF94)=-8.2613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.25 g/mol  logS: 0.78068  SlogP: -0.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293644  Sterimol/B1: 2.57623  Sterimol/B2: 2.66055  Sterimol/B3: 2.74768
  Sterimol/B4: 3.02244  Sterimol/L: 15.514 
 
 Surface and Volume Properties
  Accessible surface: 411.156  Positive charged surface: 374.086  Negative charged surface: 37.0705  Volume: 174.625
  Hydrophobic surface: 297.257  Hydrophilic surface: 113.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03353044
PUBCHEM-ZINC05700567