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IFLAB-ZINC05044184

 MMsINC code: MMs02070052
Type: Neutral
Formula: C13H13N3O3
SMILES:   OC(=O)c1ccccc1C(=O)Nc1c(n[nH]c1C)C
InChI:   InChI=1/C13H13N3O3/c1-7-11(8(2)16-15-7)14-12(17)9-5-3-4-6-10(9)13(18)19/h3-6H,1-2H3,(H,14,17)(H,15,16)(H,18,19)

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Potential Energy
Epot(MMFF94)=76.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.38709  SlogP: 1.97704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249863  Sterimol/B1: 2.02706  Sterimol/B2: 4.26669  Sterimol/B3: 5.5079
  Sterimol/B4: 7.2527  Sterimol/L: 13.1295 
 
 Surface and Volume Properties
  Accessible surface: 470.903  Positive charged surface: 288.415  Negative charged surface: 182.488  Volume: 239.625
  Hydrophobic surface: 305.761  Hydrophilic surface: 165.142
 
 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


MMs02070053
IFLAB-ZINC05044184