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


NCID-ZINC04430767

 MMsINC code: MMs02388442
Type: Neutral
Formula: C16H16Cl2N4O7
SMILES:   Clc1cc2N(C3=NC(=O)NC(=O)C3=Nc2cc1Cl)CC(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C16H16Cl2N4O7/c17-5-1-7-8(2-6(5)18)22(3-9(24)12(26)13(27)10(25)4-23)14-11(19-7)15(28)21-16(29)20-14/h1-2,9-10,12-13,23-27H,3-4H2,(H,21,28,29)/t9-,10+,12+,13+/m0/s1

Download   format file 
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)=121.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.231 g/mol  logS: -3.40079  SlogP: -1.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574933  Sterimol/B1: 2.44235  Sterimol/B2: 3.94664  Sterimol/B3: 4.72782
  Sterimol/B4: 8.77727  Sterimol/L: 16.1942 
 
 Surface and Volume Properties
  Accessible surface: 612.961  Positive charged surface: 310.471  Negative charged surface: 302.491  Volume: 345.5
  Hydrophobic surface: 289.581  Hydrophilic surface: 323.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.