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ASINEX-ZINC04851852

 MMsINC code: MMs00382253
Type: Neutral
Formula: C11H13N3O4
SMILES:   OC(=O)CCCC(=O)NNC(=O)c1ccncc1
InChI:   InChI=1/C11H13N3O4/c15-9(2-1-3-10(16)17)13-14-11(18)8-4-6-12-7-5-8/h4-7H,1-3H2,(H,13,15)(H,14,18)(H,16,17)

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Potential Energy
Epot(MMFF94)=40.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -0.51881  SlogP: 0.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00800138  Sterimol/B1: 2.37431  Sterimol/B2: 2.37622  Sterimol/B3: 2.8988
  Sterimol/B4: 5.28532  Sterimol/L: 17.8027 
 
 Surface and Volume Properties
  Accessible surface: 477.373  Positive charged surface: 314.975  Negative charged surface: 162.397  Volume: 227.75
  Hydrophobic surface: 263.803  Hydrophilic surface: 213.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00382254
ASINEX-ZINC04851852