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PUBCHEM-ZINC06032418

 MMsINC code: MMs03505139
Type: Ionized
Formula: C7H17N4+
SMILES:   [NH2+](CCNC(C#N)C)CCN
InChI:   InChI=1/C7H16N4/c1-7(6-9)11-5-4-10-3-2-8/h7,10-11H,2-5,8H2,1H3/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=37.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.241 g/mol  logS: 0.50403  SlogP: -1.98982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482674  Sterimol/B1: 2.25202  Sterimol/B2: 2.57807  Sterimol/B3: 3.25001
  Sterimol/B4: 4.96527  Sterimol/L: 14.6929 
 
 Surface and Volume Properties
  Accessible surface: 413.384  Positive charged surface: 325.878  Negative charged surface: 87.5051  Volume: 178.625
  Hydrophobic surface: 197.134  Hydrophilic surface: 216.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03505138
PUBCHEM-ZINC06032418