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NCID-ZINC05351882

 MMsINC code: MMs02454116
Type: Neutral
Formula: C12H20N6O9
SMILES:   O1C(OC2OC(CN=[N+]=[N-])C(O)C(O)C2O)(CO)C(O)C(O)C1CN=[N+]=[N-
]
InChI:   InChI=1/C12H20N6O9/c13-17-15-1-4-6(20)8(22)9(23)11(25-4)27-12(3-19)10(24)7(21)5(26-12)2-16-18-14/h4-11,19-24H,1-3H2/t4-,5+,6-,7-,8+,9+,10-,11+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.325 g/mol  logS: 0.63017  SlogP: -2.7596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270099  Sterimol/B1: 3.80414  Sterimol/B2: 4.24967  Sterimol/B3: 4.89766
  Sterimol/B4: 6.74119  Sterimol/L: 12.662 
 
 Surface and Volume Properties
  Accessible surface: 554.401  Positive charged surface: 372.915  Negative charged surface: 181.486  Volume: 307.375
  Hydrophobic surface: 198.777  Hydrophilic surface: 355.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02454117
NCID-ZINC05351882