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ANALYTICONDISCOVERY-ZINC04260118

 MMsINC code: MMs00034251
Type: Neutral
Formula: C12H13N3O4
SMILES:   o1cccc1C(=O)N1CC2N(CC1)C(=O)CNC2=O
InChI:   InChI=1/C12H13N3O4/c16-10-6-13-11(17)8-7-14(3-4-15(8)10)12(18)9-2-1-5-19-9/h1-2,5,8H,3-4,6-7H2,(H,13,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=112.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.253 g/mol  logS: -1.71342  SlogP: -0.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804699  Sterimol/B1: 2.50514  Sterimol/B2: 3.27382  Sterimol/B3: 3.90857
  Sterimol/B4: 5.6115  Sterimol/L: 13.0516 
 
 Surface and Volume Properties
  Accessible surface: 437.315  Positive charged surface: 293.101  Negative charged surface: 144.213  Volume: 228.625
  Hydrophobic surface: 283.776  Hydrophilic surface: 153.539
 
 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.