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PUBCHEM-ZINC06584952

 MMsINC code: MMs03809593
Type: Ionized
Formula: C7H14N5+
SMILES:   [NH3+]CCCNc1nc(ncc1)N
InChI:   InChI=1/C7H13N5/c8-3-1-4-10-6-2-5-11-7(9)12-6/h2,5H,1,3-4,8H2,(H3,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-31.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.224 g/mol  logS: -0.58682  SlogP: -0.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208782  Sterimol/B1: 2.37862  Sterimol/B2: 2.37953  Sterimol/B3: 2.79095
  Sterimol/B4: 5.18281  Sterimol/L: 13.8246 
 
 Surface and Volume Properties
  Accessible surface: 398.145  Positive charged surface: 340.497  Negative charged surface: 57.6479  Volume: 173.875
  Hydrophobic surface: 172.979  Hydrophilic surface: 225.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03809592
PUBCHEM-ZINC06584952