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IFLAB-ZINC00094062

 MMsINC code: MMs01973633
Type: Neutral
Formula: C16H11NO2
SMILES:   O1C(=N\C(=C\c2ccccc2)\C1=O)c1ccccc1
InChI:   InChI=1/C16H11NO2/c18-16-14(11-12-7-3-1-4-8-12)17-15(19-16)13-9-5-2-6-10-13/h1-11H/b14-11+

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Potential Energy
Epot(MMFF94)=80.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.269 g/mol  logS: -5.05701  SlogP: 3.0311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165949  Sterimol/B1: 2.66175  Sterimol/B2: 2.7104  Sterimol/B3: 3.11897
  Sterimol/B4: 4.3831  Sterimol/L: 16.297 
 
 Surface and Volume Properties
  Accessible surface: 474.115  Positive charged surface: 254.28  Negative charged surface: 219.835  Volume: 241.125
  Hydrophobic surface: 408.451  Hydrophilic surface: 65.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.