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IBS-ZINC02196876

 MMsINC code: MMs01799136
Type: Neutral
Formula: C21H14N4O
SMILES:   Oc1ccc(cc1)C1=Nn2c(nnc2-c2ccccc2)-c2c1cccc2
InChI:   InChI=1/C21H14N4O/c26-16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)21-23-22-20(25(21)24-19)15-6-2-1-3-7-15/h1-13,26H

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Potential Energy
Epot(MMFF94)=117.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.37 g/mol  logS: -7.3151  SlogP: 3.9318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257861  Sterimol/B1: 2.73359  Sterimol/B2: 3.00324  Sterimol/B3: 4.8372
  Sterimol/B4: 8.06996  Sterimol/L: 14.4887 
 
 Surface and Volume Properties
  Accessible surface: 567.03  Positive charged surface: 298.215  Negative charged surface: 268.815  Volume: 318.125
  Hydrophobic surface: 465.552  Hydrophilic surface: 101.478
 
 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.