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IBS-ZINC02031917

 MMsINC code: MMs01780944
Type: Neutral
Formula: C14H13N3O4
SMILES:   O1C(c2c(cccc2)C1=O)C=1C(=O)N(C)C(=O)N(C)C=1N
InChI:   InChI=1/C14H13N3O4/c1-16-11(15)9(12(18)17(2)14(16)20)10-7-5-3-4-6-8(7)13(19)21-10/h3-6,10H,15H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=23.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.275 g/mol  logS: -2.55525  SlogP: 0.6877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188715  Sterimol/B1: 2.98863  Sterimol/B2: 3.95532  Sterimol/B3: 4.95791
  Sterimol/B4: 6.41891  Sterimol/L: 12.8659 
 
 Surface and Volume Properties
  Accessible surface: 465.021  Positive charged surface: 308.633  Negative charged surface: 156.388  Volume: 249.375
  Hydrophobic surface: 303.3  Hydrophilic surface: 161.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.