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ASINEX-ZINC00301667

 MMsINC code: MMs00113981
Type: Neutral
Formula: C14H11N3O2
SMILES:   Oc1ccccc1-c1nc([nH]n1)-c1ccccc1O
InChI:   InChI=1/C14H11N3O2/c18-11-7-3-1-5-9(11)13-15-14(17-16-13)10-6-2-4-8-12(10)19/h1-8,18-19H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=74.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -4.6308  SlogP: 2.5499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00309262  Sterimol/B1: 2.20137  Sterimol/B2: 2.21445  Sterimol/B3: 3.31638
  Sterimol/B4: 5.0905  Sterimol/L: 15.2136 
 
 Surface and Volume Properties
  Accessible surface: 465.281  Positive charged surface: 274.68  Negative charged surface: 190.601  Volume: 233.625
  Hydrophobic surface: 334.36  Hydrophilic surface: 130.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.