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


NCID-ZINC05081331

 MMsINC code: MMs02437647
Type: Neutral
Formula: C13H16ClN5O4
SMILES:   Clc1nc(nc2n(cnc12)C1OC2C(OC(OC2)(C)C)C1O)N
InChI:   InChI=1/C13H16ClN5O4/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/h4-5,7-8,11,20H,3H2,1-2H3,(H2,15,17,18)/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)=80.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.755 g/mol  logS: -3.84829  SlogP: 0.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968964  Sterimol/B1: 2.94794  Sterimol/B2: 3.46661  Sterimol/B3: 4.13602
  Sterimol/B4: 6.07812  Sterimol/L: 14.8111 
 
 Surface and Volume Properties
  Accessible surface: 528.767  Positive charged surface: 336.487  Negative charged surface: 192.28  Volume: 279.375
  Hydrophobic surface: 296.056  Hydrophilic surface: 232.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02437648
NCID-ZINC05081331