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ENAMINE-ZINC02663432

 MMsINC code: MMs01283748
Type: Neutral
Formula: C13H14N4O4
SMILES:   o1c(nnc1NC(=O)NCC(OCC)=O)-c1ccccc1
InChI:   InChI=1/C13H14N4O4/c1-2-20-10(18)8-14-12(19)15-13-17-16-11(21-13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,17,19)

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Potential Energy
Epot(MMFF94)=28.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.279 g/mol  logS: -4.73234  SlogP: 1.4212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00438857  Sterimol/B1: 2.37515  Sterimol/B2: 2.37648  Sterimol/B3: 3.40903
  Sterimol/B4: 4.18844  Sterimol/L: 20.8867 
 
 Surface and Volume Properties
  Accessible surface: 544.677  Positive charged surface: 341.286  Negative charged surface: 203.391  Volume: 261.25
  Hydrophobic surface: 330.008  Hydrophilic surface: 214.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.