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CHEMBRIDGE-ZINC00450437

 MMsINC code: MMs00618589
Type: Neutral
Formula: C21H16N4O
SMILES:   O=C(N)c1ccc(cc1)-c1nnc(Nc2ccccc2)c2c1cccc2
InChI:   InChI=1/C21H16N4O/c22-20(26)15-12-10-14(11-13-15)19-17-8-4-5-9-18(17)21(25-24-19)23-16-6-2-1-3-7-16/h1-13H,(H2,22,26)(H,23,25)

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Potential Energy
Epot(MMFF94)=131.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.386 g/mol  logS: -6.57632  SlogP: 4.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258818  Sterimol/B1: 2.48889  Sterimol/B2: 2.81642  Sterimol/B3: 2.90194
  Sterimol/B4: 9.09768  Sterimol/L: 17.6987 
 
 Surface and Volume Properties
  Accessible surface: 590.3  Positive charged surface: 312.301  Negative charged surface: 265.491  Volume: 323.75
  Hydrophobic surface: 440.677  Hydrophilic surface: 149.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.