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NCID-ZINC04876917

 MMsINC code: MMs02411128
Type: Neutral
Formula: C8H8N4O3
SMILES:   O=C1NC=Nc2n(cnc12)CCC(O)=O
InChI:   InChI=1/C8H8N4O3/c13-5(14)1-2-12-4-11-6-7(12)9-3-10-8(6)15/h3-4H,1-2H2,(H,13,14)(H,9,10,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.177 g/mol  logS: -0.9279  SlogP: 0.0274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600749  Sterimol/B1: 2.54311  Sterimol/B2: 2.71951  Sterimol/B3: 3.03238
  Sterimol/B4: 6.22747  Sterimol/L: 12.6243 
 
 Surface and Volume Properties
  Accessible surface: 383.493  Positive charged surface: 259.436  Negative charged surface: 124.057  Volume: 173
  Hydrophobic surface: 149.389  Hydrophilic surface: 234.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02411129
NCID-ZINC04876917