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CHEMBLOCK-ZINC00058601

 MMsINC code: MMs00491173
Type: Neutral
Formula: C9H11N6+
SMILES:   [NH2+]=C/1NN=C(N)\C\1=N/Nc1ccccc1
InChI:   InChI=1/C9H10N6/c10-8-7(9(11)15-14-8)13-12-6-4-2-1-3-5-6/h1-5,12H,(H4,10,11,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=80.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.229 g/mol  logS: -2.52084  SlogP: -1.5125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648495  Sterimol/B1: 2.31076  Sterimol/B2: 3.28981  Sterimol/B3: 3.44447
  Sterimol/B4: 5.12339  Sterimol/L: 12.7084 
 
 Surface and Volume Properties
  Accessible surface: 413.039  Positive charged surface: 266.339  Negative charged surface: 146.7  Volume: 190.625
  Hydrophobic surface: 189.207  Hydrophilic surface: 223.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00491174
CHEMBLOCK-ZINC00058601