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PUBCHEM-ZINC04822357

 MMsINC code: MMs03175165
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)=82.6897 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: 0.0771195  Sterimol/B1: 2.10533  Sterimol/B2: 3.30603  Sterimol/B3: 4.5627
  Sterimol/B4: 7.1407  Sterimol/L: 13.7313 
 
 Surface and Volume Properties
  Accessible surface: 488.045  Positive charged surface: 327.784  Negative charged surface: 160.261  Volume: 239.375
  Hydrophobic surface: 153.566  Hydrophilic surface: 334.479
 
 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


MMs03175166
PUBCHEM-ZINC04822357