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


PUBCHEM-ZINC05010715

 MMsINC code: MMs03189053
Type: Ionized
Formula: C10H11ClN5O3-
SMILES:   ClCC1OC(n2ncc3c2ncnc3N)C([O-])C1O
InChI:   InChI=1/C10H11ClN5O3/c11-1-5-6(17)7(18)10(19-5)16-9-4(2-15-16)8(12)13-3-14-9/h2-3,5-7,10,17H,1H2,(H2,12,13,14)/q-1/t5-,6+,7-,10+/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)=56.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.683 g/mol  logS: -1.86504  SlogP: -0.1998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103883  Sterimol/B1: 2.51903  Sterimol/B2: 4.35926  Sterimol/B3: 4.74149
  Sterimol/B4: 6.21672  Sterimol/L: 13.6383 
 
 Surface and Volume Properties
  Accessible surface: 459.189  Positive charged surface: 283.369  Negative charged surface: 170.813  Volume: 229.25
  Hydrophobic surface: 169.868  Hydrophilic surface: 289.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  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:  
   
Parent related molecule:


MMs03189052
PUBCHEM-ZINC05010715