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


PUBCHEM-ZINC00481750

 MMsINC code: MMs02690392
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=C1NC(C)=C(C(=O)C)C(C1C#N)c1ccncc1
InChI:   InChI=1/C14H13N3O2/c1-8-12(9(2)18)13(10-3-5-16-6-4-10)11(7-15)14(19)17-8/h3-6,11,13H,1-2H3,(H,17,19)/t11-,13+/m0/s1

Download   format file 
Drug Similarity  |  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)=60.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -1.41862  SlogP: 1.29778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.374883  Sterimol/B1: 2.53087  Sterimol/B2: 3.49491  Sterimol/B3: 5.77559
  Sterimol/B4: 6.07592  Sterimol/L: 10.4093 
 
 Surface and Volume Properties
  Accessible surface: 446.487  Positive charged surface: 273.909  Negative charged surface: 172.578  Volume: 239.5
  Hydrophobic surface: 287.245  Hydrophilic surface: 159.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.