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


NCID-ZINC05081327

 MMsINC code: MMs02437645
Type: Ionized
Formula: C13H15ClN5O4-
SMILES:   Clc1nc(nc2n(cnc12)C1OC2C(OC(OC2)(C)C)C1[O-])N
InChI:   InChI=1/C13H15ClN5O4/c1-13(2)21-3-5-8(23-13)7(20)11(22-5)19-4-16-6-9(14)17-12(15)18-10(6)19/h4-5,7-8,11H,3H2,1-2H3,(H2,15,17,18)/q-1/t5-,7-,8+,11+/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)=47.6848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.747 g/mol  logS: -3.91981  SlogP: 1.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696173  Sterimol/B1: 3.71583  Sterimol/B2: 4.10924  Sterimol/B3: 4.38944
  Sterimol/B4: 4.95081  Sterimol/L: 15.5788 
 
 Surface and Volume Properties
  Accessible surface: 538.671  Positive charged surface: 336.748  Negative charged surface: 201.923  Volume: 279.75
  Hydrophobic surface: 318.129  Hydrophilic surface: 220.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs02437644
NCID-ZINC05081327