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


ENAMINE-ZINC03172042

 MMsINC code: MMs01294580
Type: Neutral
Formula: C14H13ClN4O
SMILES:   Clc1ccc(cc1)C(=O)Nc1n(nc(c1)C)CCC#N
InChI:   InChI=1/C14H13ClN4O/c1-10-9-13(19(18-10)8-2-7-16)17-14(20)11-3-5-12(15)6-4-11/h3-6,9H,2,8H2,1H3,(H,17,20)

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)=58.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.738 g/mol  logS: -3.30315  SlogP: 3.2773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283764  Sterimol/B1: 2.23468  Sterimol/B2: 2.75516  Sterimol/B3: 2.77967
  Sterimol/B4: 9.86214  Sterimol/L: 15.3942 
 
 Surface and Volume Properties
  Accessible surface: 531.759  Positive charged surface: 267.32  Negative charged surface: 264.438  Volume: 265.5
  Hydrophobic surface: 407.004  Hydrophilic surface: 124.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.