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CHEMBRIDGE-ZINC00218307

 MMsINC code: MMs00596319
Type: Neutral
Formula: C14H8N2O2
SMILES:   O=Cc1nc2c(cc1)ccc1c2nc(cc1)C=O
InChI:   InChI=1/C14H8N2O2/c17-7-11-5-3-9-1-2-10-4-6-12(8-18)16-14(10)13(9)15-11/h1-8H

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Potential Energy
Epot(MMFF94)=98.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.23 g/mol  logS: -2.88002  SlogP: 2.408  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.27506e-08  Sterimol/B1: 2.09795  Sterimol/B2: 2.0981  Sterimol/B3: 2.42694
  Sterimol/B4: 7.66219  Sterimol/L: 12.081 
 
 Surface and Volume Properties
  Accessible surface: 434.249  Positive charged surface: 236.264  Negative charged surface: 186.914  Volume: 217.75
  Hydrophobic surface: 257.424  Hydrophilic surface: 176.825
 
 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.