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MDPI-ZINC03845493

 MMsINC code: MMs02178823
Type: Neutral
Formula: C17H13N3O4
SMILES:   O=C1N(N=C(c2c1cccc2)Cc1ccccc1C(O)=O)C(=O)N
InChI:   InChI=1/C17H13N3O4/c18-17(24)20-15(21)13-8-4-3-7-12(13)14(19-20)9-10-5-1-2-6-11(10)16(22)23/h1-8H,9H2,(H2,18,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=97.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.308 g/mol  logS: -4.21875  SlogP: 1.86607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187501  Sterimol/B1: 2.43828  Sterimol/B2: 3.57857  Sterimol/B3: 6.68071
  Sterimol/B4: 7.02192  Sterimol/L: 14.2818 
 
 Surface and Volume Properties
  Accessible surface: 512.632  Positive charged surface: 295.274  Negative charged surface: 217.357  Volume: 285.625
  Hydrophobic surface: 309.971  Hydrophilic surface: 202.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02178824
MDPI-ZINC03845493