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ASINEX-ZINC00257802

 MMsINC code: MMs00101085
Type: Neutral
Formula: C17H15N3O3
SMILES:   OC(=O)c1ccccc1C(=O)NC1=NN(CC1)c1ccccc1
InChI:   InChI=1/C17H15N3O3/c21-16(13-8-4-5-9-14(13)17(22)23)18-15-10-11-20(19-15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,23)(H,18,19,21)

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Potential Energy
Epot(MMFF94)=88.0081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -3.60998  SlogP: 2.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509721  Sterimol/B1: 2.63362  Sterimol/B2: 3.19329  Sterimol/B3: 3.9884
  Sterimol/B4: 6.69953  Sterimol/L: 16.8682 
 
 Surface and Volume Properties
  Accessible surface: 549.741  Positive charged surface: 339.602  Negative charged surface: 210.139  Volume: 288.375
  Hydrophobic surface: 414.047  Hydrophilic surface: 135.694
 
 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


MMs00101086
ASINEX-ZINC00257802