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IBS-ZINC05245131

 MMsINC code: MMs01933719
Type: Neutral
Formula: C19H14N6O
SMILES:   Oc1ccccc1-c1n2c(nn1)-c1c(n(nc1)-c1ccccc1C)N=C2
InChI:   InChI=1/C19H14N6O/c1-12-6-2-4-8-15(12)25-17-14(10-21-25)19-23-22-18(24(19)11-20-17)13-7-3-5-9-16(13)26/h2-11,26H,1H3

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Potential Energy
Epot(MMFF94)=124.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.362 g/mol  logS: -6.06912  SlogP: 3.33332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444409  Sterimol/B1: 2.45692  Sterimol/B2: 3.61976  Sterimol/B3: 4.3339
  Sterimol/B4: 6.43871  Sterimol/L: 16.3968 
 
 Surface and Volume Properties
  Accessible surface: 569.907  Positive charged surface: 327.418  Negative charged surface: 242.488  Volume: 315.625
  Hydrophobic surface: 453.063  Hydrophilic surface: 116.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.