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


CHEMDIV-ZINC05031463

 MMsINC code: MMs00980701
Type: Neutral
Formula: C19H16N4O
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)C(C)c1ccccc1
InChI:   InChI=1/C19H16N4O/c1-14(15-8-4-2-5-9-15)22-13-20-18-17(19(22)24)12-21-23(18)16-10-6-3-7-11-16/h2-14H,1H3/t14-/m1/s1

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)=88.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.54202  SlogP: 3.8446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134672  Sterimol/B1: 1.969  Sterimol/B2: 4.0454  Sterimol/B3: 5.62728
  Sterimol/B4: 6.3685  Sterimol/L: 15.6095 
 
 Surface and Volume Properties
  Accessible surface: 552.19  Positive charged surface: 309.57  Negative charged surface: 242.62  Volume: 304.25
  Hydrophobic surface: 470.319  Hydrophilic surface: 81.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.