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IBS-ZINC02209638

 MMsINC code: MMs01803640
Type: Neutral
Formula: C21H14N4O2
SMILES:   Oc1ccc(cc1)C1=Nn2c(nnc2-c2ccc(O)cc2)-c2c1cccc2
InChI:   InChI=1/C21H14N4O2/c26-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21-23-22-20(25(21)24-19)14-7-11-16(27)12-8-14/h1-12,26-27H

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Potential Energy
Epot(MMFF94)=119.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.369 g/mol  logS: -6.95315  SlogP: 3.6374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249244  Sterimol/B1: 2.86371  Sterimol/B2: 2.94658  Sterimol/B3: 3.67609
  Sterimol/B4: 9.31596  Sterimol/L: 14.7765 
 
 Surface and Volume Properties
  Accessible surface: 586.247  Positive charged surface: 316.01  Negative charged surface: 270.237  Volume: 325.25
  Hydrophobic surface: 435.758  Hydrophilic surface: 150.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.