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


PHARMEK-ZINC01252987

 MMsINC code: MMs02619154
Type: Neutral
Formula: C20H18ClN7O2
SMILES:   Clc1cc(ccc1)CN/1C2=C(N\C\1=N\N=C/c1ncccc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C20H18ClN7O2/c1-26-17-16(18(29)27(2)20(26)30)28(12-13-6-5-7-14(21)10-13)19(24-17)25-23-11-15-8-3-4-9-22-15/h3-11H,12H2,1-2H3,(H,24,25)/b23-11-

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)=92.5508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.864 g/mol  logS: -4.1769  SlogP: 2.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834761  Sterimol/B1: 2.17284  Sterimol/B2: 2.9956  Sterimol/B3: 4.51652
  Sterimol/B4: 10.4776  Sterimol/L: 16.5824 
 
 Surface and Volume Properties
  Accessible surface: 640.763  Positive charged surface: 416.787  Negative charged surface: 223.977  Volume: 377.125
  Hydrophobic surface: 498.853  Hydrophilic surface: 141.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.