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MAYBRIDGE-ZINC00141350

 MMsINC code: MMs02139588
Type: Neutral
Formula: C20H17N5O
SMILES:   O=C(n1nccc1-c1cnn(c1C)-c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C20H17N5O/c1-15-18(14-22-24(15)17-10-6-3-7-11-17)19-12-13-21-25(19)20(26)23-16-8-4-2-5-9-16/h2-14H,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=134.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.39 g/mol  logS: -4.6298  SlogP: 4.12442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649738  Sterimol/B1: 2.83813  Sterimol/B2: 4.83684  Sterimol/B3: 4.98685
  Sterimol/B4: 6.84787  Sterimol/L: 17.448 
 
 Surface and Volume Properties
  Accessible surface: 614.876  Positive charged surface: 358.885  Negative charged surface: 255.99  Volume: 328.625
  Hydrophobic surface: 548.241  Hydrophilic surface: 66.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.