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FDA-ZINC03831421

 MMsINC code: MMs01727312
Type: Neutral
Formula: C8H12N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(=O)N
InChI:   InChI=1/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4+,5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=98.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.207 g/mol  logS: 0.47408  SlogP: -2.916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182365  Sterimol/B1: 2.32047  Sterimol/B2: 2.755  Sterimol/B3: 5.00676
  Sterimol/B4: 5.85245  Sterimol/L: 11.8693 
 
 Surface and Volume Properties
  Accessible surface: 430.345  Positive charged surface: 320.629  Negative charged surface: 109.716  Volume: 198.75
  Hydrophobic surface: 144.349  Hydrophilic surface: 285.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.