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IBS-ZINC00520068

 MMsINC code: MMs01744495
Type: Neutral
Formula: C17H18N4O
SMILES:   Oc1ccccc1\C=N\n1c(c2c(c1C)c(nnc2C)C)C
InChI:   InChI=1/C17H18N4O/c1-10-16-12(3)21(13(4)17(16)11(2)20-19-10)18-9-14-7-5-6-8-15(14)22/h5-9,22H,1-4H3/b18-9+

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Potential Energy
Epot(MMFF94)=114.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.23342  SlogP: 3.25278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813968  Sterimol/B1: 1.969  Sterimol/B2: 3.77459  Sterimol/B3: 3.97245
  Sterimol/B4: 7.73417  Sterimol/L: 15.2119 
 
 Surface and Volume Properties
  Accessible surface: 537.446  Positive charged surface: 314.081  Negative charged surface: 212.605  Volume: 293.25
  Hydrophobic surface: 449.713  Hydrophilic surface: 87.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.