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NCID-ZINC05882939

 MMsINC code: MMs02509221
Type: Neutral
Formula: C8H14N4O4
SMILES:   O1CC(O)C(O)C(O)C1n1nc(nc1C)N
InChI:   InChI=1/C8H14N4O4/c1-3-10-8(9)11-12(3)7-6(15)5(14)4(13)2-16-7/h4-7,13-15H,2H2,1H3,(H2,9,11)/t4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=57.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.224 g/mol  logS: 0.24311  SlogP: -2.12428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272558  Sterimol/B1: 2.08941  Sterimol/B2: 3.65171  Sterimol/B3: 4.20454
  Sterimol/B4: 6.79779  Sterimol/L: 10.7019 
 
 Surface and Volume Properties
  Accessible surface: 407.114  Positive charged surface: 306.566  Negative charged surface: 100.549  Volume: 195.875
  Hydrophobic surface: 166.172  Hydrophilic surface: 240.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02509222
NCID-ZINC05882939