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CHEMDIV-ZINC01035331

 MMsINC code: MMs00861733
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6769 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: 0.118601  Sterimol/B1: 2.33715  Sterimol/B2: 3.36218  Sterimol/B3: 4.98653
  Sterimol/B4: 5.90425  Sterimol/L: 12.7373 
 
 Surface and Volume Properties
  Accessible surface: 439.842  Positive charged surface: 312.76  Negative charged surface: 127.082  Volume: 199
  Hydrophobic surface: 145.54  Hydrophilic surface: 294.302
 
 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


MMs00861734
CHEMDIV-ZINC01035331