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PUBCHEM-ZINC05309295

 MMsINC code: MMs03236628
Type: Neutral
Formula: C8H13N3
SMILES:   n1cccnc1NCCCC
InChI:   InChI=1/C8H13N3/c1-2-3-5-9-8-10-6-4-7-11-8/h4,6-7H,2-3,5H2,1H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=-11.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.213 g/mol  logS: -1.73014  SlogP: 1.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024918  Sterimol/B1: 2.37506  Sterimol/B2: 2.37621  Sterimol/B3: 3.1839
  Sterimol/B4: 3.89532  Sterimol/L: 13.5881 
 
 Surface and Volume Properties
  Accessible surface: 379.225  Positive charged surface: 305.339  Negative charged surface: 73.8857  Volume: 166
  Hydrophobic surface: 298.749  Hydrophilic surface: 80.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.