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MAYBRIDGE-ZINC00896749

 MMsINC code: MMs02147689
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)=93.049 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: 0.0470965  Sterimol/B1: 2.79083  Sterimol/B2: 3.11088  Sterimol/B3: 3.16852
  Sterimol/B4: 6.11378  Sterimol/L: 13.6165 
 
 Surface and Volume Properties
  Accessible surface: 438.38  Positive charged surface: 314.515  Negative charged surface: 123.865  Volume: 199.75
  Hydrophobic surface: 148.399  Hydrophilic surface: 289.981
 
 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


MMs02147690
MAYBRIDGE-ZINC00896749