logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05351883

 MMsINC code: MMs02454118
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+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=181.631 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: 0.276641  Sterimol/B1: 4.23907  Sterimol/B2: 4.80016  Sterimol/B3: 5.38617
  Sterimol/B4: 6.44441  Sterimol/L: 12.6233 
 
 Surface and Volume Properties
  Accessible surface: 555.404  Positive charged surface: 351.601  Negative charged surface: 203.803  Volume: 308.375
  Hydrophobic surface: 205.311  Hydrophilic surface: 350.093
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02454119
NCID-ZINC05351883