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IBS-ZINC00544254

 MMsINC code: MMs01751893
Type: Neutral
Formula: C18H12N6O
SMILES:   Oc1ccccc1-c1n2c(nn1)-c1c(n(nc1)-c1ccccc1)N=C2
InChI:   InChI=1/C18H12N6O/c25-15-9-5-4-8-13(15)17-21-22-18-14-10-20-24(12-6-2-1-3-7-12)16(14)19-11-23(17)18/h1-11,25H

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Potential Energy
Epot(MMFF94)=112.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.335 g/mol  logS: -5.90865  SlogP: 3.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339506  Sterimol/B1: 2.61909  Sterimol/B2: 2.9885  Sterimol/B3: 3.40483
  Sterimol/B4: 7.32186  Sterimol/L: 16.6805 
 
 Surface and Volume Properties
  Accessible surface: 555.141  Positive charged surface: 304.806  Negative charged surface: 250.335  Volume: 301.375
  Hydrophobic surface: 434.498  Hydrophilic surface: 120.643
 
 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.