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CHEMBRIDGE-ZINC00656867

 MMsINC code: MMs00638199
Type: Neutral
Formula: C22H13N3O3
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(N2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C22H13N3O3/c26-21-17-8-4-5-9-18(17)22(27)25(21)16-12-10-15(11-13-16)20-24-23-19(28-20)14-6-2-1-3-7-14/h1-13H

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Potential Energy
Epot(MMFF94)=107.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.364 g/mol  logS: -8.41128  SlogP: 4.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.26188e-07  Sterimol/B1: 2.09743  Sterimol/B2: 2.1023  Sterimol/B3: 3.36164
  Sterimol/B4: 5.42676  Sterimol/L: 21.1643 
 
 Surface and Volume Properties
  Accessible surface: 616.573  Positive charged surface: 302.906  Negative charged surface: 313.667  Volume: 336.875
  Hydrophobic surface: 481.298  Hydrophilic surface: 135.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.