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NCID-ZINC04879021

 MMsINC code: MMs02411787
Type: Neutral
Formula: C6H8N5+
SMILES:   [nH+]1c2nc[nH]c2c(N)cc1N
InChI:   InChI=1/C6H7N5/c7-3-1-4(8)11-6-5(3)9-2-10-6/h1-2H,(H5,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=6.97147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.165 g/mol  logS: -1.51213  SlogP: -0.4586  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.37487e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09733  Sterimol/B3: 3.63039
  Sterimol/B4: 4.95624  Sterimol/L: 10.0578 
 
 Surface and Volume Properties
  Accessible surface: 320.43  Positive charged surface: 252.056  Negative charged surface: 68.3746  Volume: 137.75
  Hydrophobic surface: 108.643  Hydrophilic surface: 211.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02411788
NCID-ZINC04879021