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IBS-ZINC01292330

 MMsINC code: MMs01766080
Type: Neutral
Formula: C8H7N4+
SMILES:   [nH+]1c2c([nH]c1)cc1[nH]cnc1c2
InChI:   InChI=1/C8H6N4/c1-5-7(11-3-9-5)2-8-6(1)10-4-12-8/h1-4H,(H,9,11)(H,10,12)/p+1

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Potential Energy
Epot(MMFF94)=13.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.172 g/mol  logS: -2.19989  SlogP: 0.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31655e-08  Sterimol/B1: 2.09719  Sterimol/B2: 2.09754  Sterimol/B3: 2.56715
  Sterimol/B4: 5.41296  Sterimol/L: 11.6677 
 
 Surface and Volume Properties
  Accessible surface: 330.021  Positive charged surface: 260.384  Negative charged surface: 69.6374  Volume: 147.5
  Hydrophobic surface: 165.177  Hydrophilic surface: 164.844
 
 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


MMs01766081
IBS-ZINC01292330