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PUBCHEM-ZINC05842264

 MMsINC code: MMs03411428
Type: Ionized
Formula: C6H14N3O+
SMILES:   O=C(NN)C1[NH2+]CCCC1
InChI:   InChI=1/C6H13N3O/c7-9-6(10)5-3-1-2-4-8-5/h5,8H,1-4,7H2,(H,9,10)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=38.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.198 g/mol  logS: -0.34573  SlogP: -1.9078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111364  Sterimol/B1: 2.36152  Sterimol/B2: 2.88664  Sterimol/B3: 2.92376
  Sterimol/B4: 4.85779  Sterimol/L: 11.1274 
 
 Surface and Volume Properties
  Accessible surface: 337.785  Positive charged surface: 267.65  Negative charged surface: 70.1352  Volume: 147.125
  Hydrophobic surface: 173.87  Hydrophilic surface: 163.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03411427
PUBCHEM-ZINC05842264