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IBS-ZINC00518129

 MMsINC code: MMs01743953
Type: Neutral
Formula: C6H8N5+
SMILES:   [nH+]1c2nc(nc(c2[nH]c1)C)N
InChI:   InChI=1/C6H7N5/c1-3-4-5(9-2-8-4)11-6(7)10-3/h2H,1H3,(H3,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-17.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.165 g/mol  logS: -2.08356  SlogP: -0.33738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194508  Sterimol/B1: 2.08027  Sterimol/B2: 2.35438  Sterimol/B3: 2.39451
  Sterimol/B4: 6.84475  Sterimol/L: 10.2274 
 
 Surface and Volume Properties
  Accessible surface: 329.857  Positive charged surface: 264.287  Negative charged surface: 65.57  Volume: 139.375
  Hydrophobic surface: 103.871  Hydrophilic surface: 225.986
 
 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


MMs01743954
IBS-ZINC00518129