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NCID-ZINC04742516

 MMsINC code: MMs02399115
Type: Tautomer
Formula: C6H20N3+3
SMILES:   [NH2+](CC([NH3+])C)CC([NH3+])C
InChI:   InChI=1/C6H17N3/c1-5(7)3-9-4-6(2)8/h5-6,9H,3-4,7-8H2,1-2H3/p+3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=93.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.247 g/mol  logS: 0.67855  SlogP: -3.1894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113363  Sterimol/B1: 2.23088  Sterimol/B2: 2.44745  Sterimol/B3: 3.72565
  Sterimol/B4: 3.74724  Sterimol/L: 12.2488 
 
 Surface and Volume Properties
  Accessible surface: 378.015  Positive charged surface: 338.754  Negative charged surface: 39.2607  Volume: 163.875
  Hydrophobic surface: 189.089  Hydrophilic surface: 188.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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:


MMs02399114
NCID-ZINC04742516