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


PUBCHEM-ZINC02952822

 MMsINC code: MMs02965871
Type: Neutral
Formula: C17H13Cl2N3O3
SMILES:   Clc1cc(NC(=O)C2=Cc3c(OC2=N)c(ncc3CO)C)ccc1Cl
InChI:   InChI=1/C17H13Cl2N3O3/c1-8-15-11(9(7-23)6-21-8)5-12(16(20)25-15)17(24)22-10-2-3-13(18)14(19)4-10/h2-6,20,23H,7H2,1H3,(H,22,24)/b20-16-

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)=87.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.215 g/mol  logS: -5.27263  SlogP: 3.84729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170495  Sterimol/B1: 2.02326  Sterimol/B2: 2.64095  Sterimol/B3: 3.08951
  Sterimol/B4: 8.60985  Sterimol/L: 17.1637 
 
 Surface and Volume Properties
  Accessible surface: 591.129  Positive charged surface: 316.254  Negative charged surface: 274.874  Volume: 317
  Hydrophobic surface: 430.679  Hydrophilic surface: 160.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.