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CHEMDIV-ZINC02566400

 MMsINC code: MMs00883267
Type: Neutral
Formula: C17H12N2O3
SMILES:   OC(=O)c1ccc(NC(=O)c2nc3c(cc2)cccc3)cc1
InChI:   InChI=1/C17H12N2O3/c20-16(18-13-8-5-12(6-9-13)17(21)22)15-10-7-11-3-1-2-4-14(11)19-15/h1-10H,(H,18,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=82.7732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -4.06573  SlogP: 3.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118283  Sterimol/B1: 2.38855  Sterimol/B2: 2.88888  Sterimol/B3: 3.57522
  Sterimol/B4: 4.91259  Sterimol/L: 17.9964 
 
 Surface and Volume Properties
  Accessible surface: 520.828  Positive charged surface: 279.749  Negative charged surface: 235.672  Volume: 267.625
  Hydrophobic surface: 361.881  Hydrophilic surface: 158.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00883268
CHEMDIV-ZINC02566400