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IBS-ZINC02430043

 MMsINC code: MMs01861439
Type: Neutral
Formula: C21H14N4O2
SMILES:   Oc1ccccc1-c1n2N=C(c3c(-c2nn1)cccc3)c1ccc(O)cc1
InChI:   InChI=1/C21H14N4O2/c26-14-11-9-13(10-12-14)19-15-5-1-2-6-16(15)20-22-23-21(25(20)24-19)17-7-3-4-8-18(17)27/h1-12,26-27H

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Potential Energy
Epot(MMFF94)=126.504 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: 0.0227927  Sterimol/B1: 2.75426  Sterimol/B2: 2.98641  Sterimol/B3: 3.57871
  Sterimol/B4: 9.28313  Sterimol/L: 14.5611 
 
 Surface and Volume Properties
  Accessible surface: 580.19  Positive charged surface: 315.921  Negative charged surface: 264.27  Volume: 325.625
  Hydrophobic surface: 444.8  Hydrophilic surface: 135.39
 
 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.