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CHEMBLOCK-ZINC00128140

 MMsINC code: MMs00500635
Type: Neutral
Formula: C8H6N4O2
SMILES:   O1c2cc(ccc2OC1)-c1[nH]nnn1
InChI:   InChI=1/C8H6N4O2/c1-2-6-7(14-4-13-6)3-5(1)8-9-11-12-10-8/h1-3H,4H2,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=41.7074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.162 g/mol  logS: -1.97622  SlogP: 0.5954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129462  Sterimol/B1: 2.2467  Sterimol/B2: 2.72537  Sterimol/B3: 2.87469
  Sterimol/B4: 4.86235  Sterimol/L: 12.4836 
 
 Surface and Volume Properties
  Accessible surface: 349.356  Positive charged surface: 180.376  Negative charged surface: 134.044  Volume: 157.875
  Hydrophobic surface: 215.985  Hydrophilic surface: 133.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs00500636
CHEMBLOCK-ZINC00128140