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


IFLAB-ZINC04479141

 MMsINC code: MMs02052621
Type: Neutral
Formula: C19H15ClN4O
SMILES:   Clc1cc(-n2ncc3c2N=CN(Cc2ccc(cc2)C)C3=O)ccc1
InChI:   InChI=1/C19H15ClN4O/c1-13-5-7-14(8-6-13)11-23-12-21-18-17(19(23)25)10-22-24(18)16-4-2-3-15(20)9-16/h2-10,12H,11H2,1H3

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)=73.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.809 g/mol  logS: -5.42302  SlogP: 4.41632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801062  Sterimol/B1: 2.48461  Sterimol/B2: 4.33686  Sterimol/B3: 5.7641
  Sterimol/B4: 6.6516  Sterimol/L: 17.2632 
 
 Surface and Volume Properties
  Accessible surface: 593.707  Positive charged surface: 310.488  Negative charged surface: 283.219  Volume: 322.875
  Hydrophobic surface: 515.884  Hydrophilic surface: 77.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.