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PUBCHEM-ZINC06599518

 MMsINC code: MMs03814888
Type: Neutral
Formula: C8H12N4O4
SMILES:   O1C(CO)C(O)CC1n1nc(nc1)C(=O)N
InChI:   InChI=1/C8H12N4O4/c9-7(15)8-10-3-12(11-8)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,15)/t4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=70.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: 0.06977  SlogP: -1.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674721  Sterimol/B1: 2.55195  Sterimol/B2: 3.33796  Sterimol/B3: 3.44794
  Sterimol/B4: 5.25932  Sterimol/L: 13.6285 
 
 Surface and Volume Properties
  Accessible surface: 428.479  Positive charged surface: 318.89  Negative charged surface: 109.589  Volume: 193.5
  Hydrophobic surface: 175.532  Hydrophilic surface: 252.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.