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PUBCHEM-ZINC05115827

 MMsINC code: MMs03203617
Type: Neutral
Formula: C7H9N3O3
SMILES:   OC(=O)NC(C(=O)n1ccnc1)C
InChI:   InChI=1/C7H9N3O3/c1-5(9-7(12)13)6(11)10-3-2-8-4-10/h2-5,9H,1H3,(H,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=4.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.43469  SlogP: 0.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954159  Sterimol/B1: 2.11651  Sterimol/B2: 2.48112  Sterimol/B3: 3.99044
  Sterimol/B4: 4.83016  Sterimol/L: 12.6763 
 
 Surface and Volume Properties
  Accessible surface: 363.817  Positive charged surface: 228.899  Negative charged surface: 134.918  Volume: 162
  Hydrophobic surface: 150.992  Hydrophilic surface: 212.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.