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ENAMINE-ZINC05824623

 MMsINC code: MMs01641127
Type: Neutral
Formula: C17H14N2O3
SMILES:   o1c2c(cc1C(=O)NNC(=O)c1ccccc1C)cccc2
InChI:   InChI=1/C17H14N2O3/c1-11-6-2-4-8-13(11)16(20)18-19-17(21)15-10-12-7-3-5-9-14(12)22-15/h2-10H,1H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=87.3601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -5.65557  SlogP: 2.81602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00227563  Sterimol/B1: 2.03679  Sterimol/B2: 2.08393  Sterimol/B3: 2.49424
  Sterimol/B4: 6.68993  Sterimol/L: 18.3593 
 
 Surface and Volume Properties
  Accessible surface: 539.969  Positive charged surface: 295.036  Negative charged surface: 239.119  Volume: 275.75
  Hydrophobic surface: 441.984  Hydrophilic surface: 97.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.