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IFLAB-ZINC05258848

 MMsINC code: MMs02087885
Type: Neutral
Formula: C12H15N3O3
SMILES:   OC(=O)C(NCC=C)CC(=O)Nc1cccnc1
InChI:   InChI=1/C12H15N3O3/c1-2-5-14-10(12(17)18)7-11(16)15-9-4-3-6-13-8-9/h2-4,6,8,10,14H,1,5,7H2,(H,15,16)(H,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=60.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -0.46976  SlogP: 0.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898226  Sterimol/B1: 2.33667  Sterimol/B2: 3.26008  Sterimol/B3: 3.70955
  Sterimol/B4: 8.53709  Sterimol/L: 13.3131 
 
 Surface and Volume Properties
  Accessible surface: 488.309  Positive charged surface: 333.287  Negative charged surface: 155.022  Volume: 235.5
  Hydrophobic surface: 288.645  Hydrophilic surface: 199.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.