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NCID-ZINC05493105

 MMsINC code: MMs02466547
Type: Neutral
Formula: C8H12N4O4
SMILES:   O1C2N3CNC(N=C3OC2C(O)C1CO)=N
InChI:   InChI=1/C8H12N4O4/c9-7-10-2-12-6-5(16-8(12)11-7)4(14)3(1-13)15-6/h3-6,13-14H,1-2H2,(H2,9,10)/t3-,4+,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.02831  SlogP: -2.38323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870665  Sterimol/B1: 2.21331  Sterimol/B2: 2.27779  Sterimol/B3: 4.05958
  Sterimol/B4: 5.21356  Sterimol/L: 12.8501 
 
 Surface and Volume Properties
  Accessible surface: 404.621  Positive charged surface: 301.373  Negative charged surface: 103.249  Volume: 186.75
  Hydrophobic surface: 140.448  Hydrophilic surface: 264.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.