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IBS-ZINC06662535

 MMsINC code: MMs01962902
Type: Neutral
Formula: C18H14N6O
SMILES:   o1cccc1-c1nc-2n(n1)C=Nc1n(c(C)c(c1-2)C)-c1ncccc1
InChI:   InChI=1/C18H14N6O/c1-11-12(2)24(14-7-3-4-8-19-14)17-15(11)18-21-16(13-6-5-9-25-13)22-23(18)10-20-17/h3-10H,1-2H3

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Potential Energy
Epot(MMFF94)=119.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.351 g/mol  logS: -5.37221  SlogP: 3.52914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00453219  Sterimol/B1: 2.22862  Sterimol/B2: 2.51204  Sterimol/B3: 2.52564
  Sterimol/B4: 7.88708  Sterimol/L: 18.1329 
 
 Surface and Volume Properties
  Accessible surface: 566.824  Positive charged surface: 336.775  Negative charged surface: 230.049  Volume: 310.875
  Hydrophobic surface: 473.533  Hydrophilic surface: 93.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.