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ASINEX-ZINC00193069

 MMsINC code: MMs00089212
Type: Neutral
Formula: C11H8N4O2
SMILES:   O=C1NC(=O)Nc2nc3c(nc12)cc(cc3)C
InChI:   InChI=1/C11H8N4O2/c1-5-2-3-6-7(4-5)12-8-9(13-6)14-11(17)15-10(8)16/h2-4H,1H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=36.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.211 g/mol  logS: -2.1752  SlogP: 1.21352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0061114  Sterimol/B1: 2.10358  Sterimol/B2: 2.51228  Sterimol/B3: 3.73086
  Sterimol/B4: 5.11434  Sterimol/L: 13.5717 
 
 Surface and Volume Properties
  Accessible surface: 406.605  Positive charged surface: 231.319  Negative charged surface: 175.286  Volume: 193.25
  Hydrophobic surface: 188.977  Hydrophilic surface: 217.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.