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OTAVA-ZINC00146525

 MMsINC code: MMs02554627
Type: Neutral
Formula: C13H12N2O3
SMILES:   o1cccc1C(=O)NNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C13H12N2O3/c1-9-4-2-5-10(8-9)12(16)14-15-13(17)11-6-3-7-18-11/h2-8H,1H3,(H,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=61.8012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -3.80889  SlogP: 1.66282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.002901  Sterimol/B1: 2.1048  Sterimol/B2: 2.46684  Sterimol/B3: 2.51238
  Sterimol/B4: 5.71862  Sterimol/L: 16.7856 
 
 Surface and Volume Properties
  Accessible surface: 479.287  Positive charged surface: 243.313  Negative charged surface: 235.974  Volume: 229.25
  Hydrophobic surface: 366.752  Hydrophilic surface: 112.535
 
 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.