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


PUBCHEM-ZINC05117693

 MMsINC code: MMs03205255
Type: Neutral
Formula: C12H17BrN5O5+
SMILES:   BrCCn1c2c([n+](c1)C1OC(CO)C(O)C1O)NC(=NC2=O)N
InChI:   InChI=1/C12H16BrN5O5/c13-1-2-17-4-18(9-6(17)10(22)16-12(14)15-9)11-8(21)7(20)5(3-19)23-11/h4-5,7-8,11,19-21H,1-3H2,(H2-,14,15,16,22)/p+1/t5-,7-,8-,11-/m1/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)=49.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.202 g/mol  logS: -1.62881  SlogP: -1.9757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0735584  Sterimol/B1: 3.03527  Sterimol/B2: 3.18718  Sterimol/B3: 5.70289
  Sterimol/B4: 7.1107  Sterimol/L: 13.1017 
 
 Surface and Volume Properties
  Accessible surface: 562.423  Positive charged surface: 369.563  Negative charged surface: 192.859  Volume: 296.375
  Hydrophobic surface: 155.343  Hydrophilic surface: 407.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 3
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03205256
PUBCHEM-ZINC05117693