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NCID-ZINC01598050

 MMsINC code: MMs02251756
Type: Neutral
Formula: C8H12N5+
SMILES:   [N+](C)(C)(C)c1ncnc2nc[nH]c12
InChI:   InChI=1/C8H12N5/c1-13(2,3)8-6-7(10-4-9-6)11-5-12-8/h4-5H,1-3H3,(H,9,10,11,12)/q+1

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Potential Energy
Epot(MMFF94)=13.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.219 g/mol  logS: -1.58023  SlogP: 0.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196633  Sterimol/B1: 2.37509  Sterimol/B2: 2.52407  Sterimol/B3: 4.77404
  Sterimol/B4: 6.26433  Sterimol/L: 10.0032 
 
 Surface and Volume Properties
  Accessible surface: 352.347  Positive charged surface: 310.511  Negative charged surface: 41.8354  Volume: 173.25
  Hydrophobic surface: 200.864  Hydrophilic surface: 151.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02251757
NCID-ZINC01598050