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


PUBCHEM-ZINC04238619

 MMsINC code: MMs03106243
Type: Neutral
Formula: C19H11ClF2N4O
SMILES:   Clc1ccccc1CN1c2ncncc2N=C(c2cc(F)cc(F)c2)C1=O
InChI:   InChI=1/C19H11ClF2N4O/c20-15-4-2-1-3-11(15)9-26-18-16(8-23-10-24-18)25-17(19(26)27)12-5-13(21)7-14(22)6-12/h1-8,10H,9H2

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)=93.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.773 g/mol  logS: -6.15963  SlogP: 4.3422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707628  Sterimol/B1: 2.64525  Sterimol/B2: 4.38274  Sterimol/B3: 4.559
  Sterimol/B4: 6.93997  Sterimol/L: 14.8967 
 
 Surface and Volume Properties
  Accessible surface: 558.232  Positive charged surface: 302.328  Negative charged surface: 255.904  Volume: 318.5
  Hydrophobic surface: 469.326  Hydrophilic surface: 88.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.