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KEYORGANICS-ZINC01395298

 MMsINC code: MMs02102671
Type: Neutral
Formula: C17H15N3O4
SMILES:   o1nc(c2c1cccc2)CC(=O)NNC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H15N3O4/c1-23-12-8-6-11(7-9-12)17(22)19-18-16(21)10-14-13-4-2-3-5-15(13)24-20-14/h2-9H,10H2,1H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=91.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.3412  SlogP: 1.84007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449177  Sterimol/B1: 2.07024  Sterimol/B2: 3.90678  Sterimol/B3: 4.52017
  Sterimol/B4: 6.93906  Sterimol/L: 18.0767 
 
 Surface and Volume Properties
  Accessible surface: 584.367  Positive charged surface: 334.606  Negative charged surface: 246.02  Volume: 298.75
  Hydrophobic surface: 452.174  Hydrophilic surface: 132.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.