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IBS-ZINC04006214

 MMsINC code: MMs01874115
Type: Neutral
Formula: C16H16N4O
SMILES:   Oc1ccccc1-c1nc(cc(n1)-n1nc(cc1C)C)C
InChI:   InChI=1/C16H16N4O/c1-10-9-15(20-12(3)8-11(2)19-20)18-16(17-10)13-6-4-5-7-14(13)21/h4-9,21H,1-3H3

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Potential Energy
Epot(MMFF94)=77.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -4.01679  SlogP: 2.96016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281413  Sterimol/B1: 2.53073  Sterimol/B2: 4.07746  Sterimol/B3: 4.95491
  Sterimol/B4: 6.14481  Sterimol/L: 15.3415 
 
 Surface and Volume Properties
  Accessible surface: 527.635  Positive charged surface: 322.371  Negative charged surface: 199.531  Volume: 275.75
  Hydrophobic surface: 450.861  Hydrophilic surface: 76.774
 
 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.