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ASINEX-ZINC00195657

 MMsINC code: MMs00089973
Type: Neutral
Formula: C17H15N3O3
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)Nc1ncc(cc1)C)cccc2
InChI:   InChI=1/C17H15N3O3/c1-10-7-8-13(18-9-10)19-16(22)14-15(21)11-5-3-4-6-12(11)20(2)17(14)23/h3-9,21H,1-2H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=81.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -3.00289  SlogP: 2.27422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280192  Sterimol/B1: 3.10207  Sterimol/B2: 3.21903  Sterimol/B3: 4.48402
  Sterimol/B4: 5.00542  Sterimol/L: 17.2119 
 
 Surface and Volume Properties
  Accessible surface: 541.214  Positive charged surface: 338.212  Negative charged surface: 203.002  Volume: 282.5
  Hydrophobic surface: 415.415  Hydrophilic surface: 125.799
 
 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.