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IBS-ZINC00489896

 MMsINC code: MMs01738027
Type: Neutral
Formula: C8H12N5+
SMILES:   [nH+]1c2ncnc(NC(C)C)c2[nH]c1
InChI:   InChI=1/C8H11N5/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H2,9,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=7.24378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.219 g/mol  logS: -2.20969  SlogP: 0.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819268  Sterimol/B1: 2.45848  Sterimol/B2: 2.79927  Sterimol/B3: 4.13243
  Sterimol/B4: 5.90081  Sterimol/L: 11.6552 
 
 Surface and Volume Properties
  Accessible surface: 383.509  Positive charged surface: 317.127  Negative charged surface: 66.3824  Volume: 174.125
  Hydrophobic surface: 164.394  Hydrophilic surface: 219.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01738028
IBS-ZINC00489896