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PUBCHEM-ZINC04822355

 MMsINC code: MMs03175163
Type: Neutral
Formula: C10H12N8O3
SMILES:   O1C(CN=[N+]=[N-])C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H12N8O3/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(20)6(19)4(21-10)1-16-17-12/h2-4,6-7,10,19-20H,1H2,(H2,11,13,14)/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.259 g/mol  logS: -1.33134  SlogP: -0.5665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0878716  Sterimol/B1: 3.36644  Sterimol/B2: 3.38674  Sterimol/B3: 4.30508
  Sterimol/B4: 5.83824  Sterimol/L: 14.0666 
 
 Surface and Volume Properties
  Accessible surface: 479.152  Positive charged surface: 314.139  Negative charged surface: 165.013  Volume: 238.125
  Hydrophobic surface: 140.175  Hydrophilic surface: 338.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1
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Ions/Tautomers related molecules


MMs03175164
PUBCHEM-ZINC04822355