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


CHEMDIV-ZINC02917002

 MMsINC code: MMs00890610
Type: Neutral
Formula: C14H14N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)NCC)C=CC=C2
InChI:   InChI=1/C14H14N4O2/c1-3-15-13(19)10-8-9-12(17(10)2)16-11-6-4-5-7-18(11)14(9)20/h4-8H,3H2,1-2H3,(H,15,19)

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)=34.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -2.28744  SlogP: 1.7033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00942542  Sterimol/B1: 2.39817  Sterimol/B2: 2.41492  Sterimol/B3: 3.03097
  Sterimol/B4: 6.24984  Sterimol/L: 16.4257 
 
 Surface and Volume Properties
  Accessible surface: 495.139  Positive charged surface: 310.298  Negative charged surface: 184.841  Volume: 250.5
  Hydrophobic surface: 371.395  Hydrophilic surface: 123.744
 
 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.