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CHEMDIV-ZINC02430352

 MMsINC code: MMs00875449
Type: Neutral
Formula: C11H8N4O3
SMILES:   o1c(nnc1N)-c1noc(c1)-c1ccc(O)cc1
InChI:   InChI=1/C11H8N4O3/c12-11-14-13-10(17-11)8-5-9(18-15-8)6-1-3-7(16)4-2-6/h1-5,16H,(H2,12,14)

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Potential Energy
Epot(MMFF94)=52.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.21 g/mol  logS: -4.32291  SlogP: 1.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00153939  Sterimol/B1: 2.14039  Sterimol/B2: 2.18386  Sterimol/B3: 2.50391
  Sterimol/B4: 5.12587  Sterimol/L: 16.3484 
 
 Surface and Volume Properties
  Accessible surface: 439.745  Positive charged surface: 232.257  Negative charged surface: 207.488  Volume: 206.125
  Hydrophobic surface: 196.943  Hydrophilic surface: 242.802
 
 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.