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PUBCHEM-ZINC05411440

 MMsINC code: MMs03260476
Type: Neutral
Formula: C8H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1N)C(N)=N
InChI:   InChI=1/C8H14N6O4/c9-5(10)6-12-8(11)14(13-6)7-4(17)3(16)2(1-15)18-7/h2-4,7,15-17H,1H2,(H3,9,10)(H2,11,12,13)/t2-,3-,4-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.238 g/mol  logS: -0.0493  SlogP: -3.14863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117808  Sterimol/B1: 2.76482  Sterimol/B2: 3.11212  Sterimol/B3: 3.80836
  Sterimol/B4: 6.28352  Sterimol/L: 12.9932 
 
 Surface and Volume Properties
  Accessible surface: 467.029  Positive charged surface: 343.384  Negative charged surface: 123.646  Volume: 216.875
  Hydrophobic surface: 91.2691  Hydrophilic surface: 375.7599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03260477
PUBCHEM-ZINC05411440