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NCID-ZINC05648312

 MMsINC code: MMs02482864
Type: Neutral
Formula: C8H9N3O3
SMILES:   Oc1c(cccc1O)\C=N/NC(=O)N
InChI:   InChI=1/C8H9N3O3/c9-8(14)11-10-4-5-2-1-3-6(12)7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4-

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Potential Energy
Epot(MMFF94)=62.6099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.178 g/mol  logS: -0.99356  SlogP: 0.1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023243  Sterimol/B1: 2.19743  Sterimol/B2: 2.51813  Sterimol/B3: 2.93531
  Sterimol/B4: 5.80561  Sterimol/L: 12.5504 
 
 Surface and Volume Properties
  Accessible surface: 375.929  Positive charged surface: 238.46  Negative charged surface: 137.469  Volume: 169.5
  Hydrophobic surface: 130.109  Hydrophilic surface: 245.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.