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PUBCHEM-ZINC04774281

 MMsINC code: MMs03169240
Type: Neutral
Formula: C12H16N8O5
SMILES:   O1C(CNC(=O)N(N=O)C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H16N8O5/c1-19(18-24)12(23)14-2-5-7(21)8(22)11(25-5)20-4-17-6-9(13)15-3-16-10(6)20/h3-5,7-8,11,21-22H,2H2,1H3,(H,14,23)(H2,13,15,16)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.311 g/mol  logS: -1.61236  SlogP: -1.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517679  Sterimol/B1: 3.07908  Sterimol/B2: 3.428  Sterimol/B3: 3.73064
  Sterimol/B4: 7.31045  Sterimol/L: 15.9164 
 
 Surface and Volume Properties
  Accessible surface: 567.47  Positive charged surface: 410.31  Negative charged surface: 157.16  Volume: 289.125
  Hydrophobic surface: 275.292  Hydrophilic surface: 292.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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


MMs03169241
PUBCHEM-ZINC04774281