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MAYBRIDGE-ZINC00165316

 MMsINC code: MMs02144977
Type: Neutral
Formula: C19H18N4O
SMILES:   O=C(Nc1ccccc1)Nc1n(nc(c1)C1CC1)-c1ccccc1
InChI:   InChI=1/C19H18N4O/c24-19(20-15-7-3-1-4-8-15)21-18-13-17(14-11-12-14)22-23(18)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H2,20,21,24)

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Potential Energy
Epot(MMFF94)=102.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.38 g/mol  logS: -4.33211  SlogP: 4.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482949  Sterimol/B1: 2.78437  Sterimol/B2: 3.75869  Sterimol/B3: 6.09297
  Sterimol/B4: 7.15094  Sterimol/L: 15.9211 
 
 Surface and Volume Properties
  Accessible surface: 593.891  Positive charged surface: 332.309  Negative charged surface: 261.582  Volume: 315.25
  Hydrophobic surface: 489.45  Hydrophilic surface: 104.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.