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ASINEX-ZINC01406919

 MMsINC code: MMs00253509
Type: Neutral
Formula: C8H8N4O2
SMILES:   OC(=O)C=1C=Nc2n(nc(c2)C)C=1N
InChI:   InChI=1/C8H8N4O2/c1-4-2-6-10-3-5(8(13)14)7(9)12(6)11-4/h2-3H,9H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=55.7088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.178 g/mol  logS: -0.96938  SlogP: 0.11932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00882669  Sterimol/B1: 2.12035  Sterimol/B2: 2.51452  Sterimol/B3: 3.62328
  Sterimol/B4: 4.24939  Sterimol/L: 12.6253 
 
 Surface and Volume Properties
  Accessible surface: 367.938  Positive charged surface: 235.55  Negative charged surface: 132.387  Volume: 166.75
  Hydrophobic surface: 178.631  Hydrophilic surface: 189.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00253510
ASINEX-ZINC01406919