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MAYBRIDGE-ZINC00155674

MMsINC code: MMs02142936

Type: Neutral
Formula: C17H13N3O3
SMILES:   OC(=O)c1ccccc1C(=O)Nc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C17H13N3O3/c21-16(12-8-4-5-9-13(12)17(22)23)18-15-10-14(19-20-15)11-6-2-1-3-7-11/h1-10H,(H,22,23)(H2,18,19,20,21)

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Potential Energy
Epot(MMFF94)=91.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.309 g/mol  logS: -4.46675  SlogP: 3.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386874  Sterimol/B1: 2.57152  Sterimol/B2: 3.56433  Sterimol/B3: 3.98823
  Sterimol/B4: 5.67117  Sterimol/L: 17.0521 
 
 Surface and Volume Properties
  Accessible surface: 536.816  Positive charged surface: 298.057  Negative charged surface: 238.759  Volume: 280.375
  Hydrophobic surface: 361.342  Hydrophilic surface: 175.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02142937
MAYBRIDGE-ZINC00155674