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


PUBCHEM-ZINC05140895

 MMsINC code: MMs03212597
Type: Ionized
Formula: C11H14N3+
SMILES:   [NH+]1(C)C(CCC1C#N)c1cccnc1
InChI:   InChI=1/C11H13N3/c1-14-10(7-12)4-5-11(14)9-3-2-6-13-8-9/h2-3,6,8,10-11H,4-5H2,1H3/p+1/t10-,11-/m1/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)=42.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -0.90355  SlogP: 0.418884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15217  Sterimol/B1: 1.969  Sterimol/B2: 2.87916  Sterimol/B3: 3.41743
  Sterimol/B4: 5.74995  Sterimol/L: 12.9234 
 
 Surface and Volume Properties
  Accessible surface: 398.62  Positive charged surface: 289.626  Negative charged surface: 108.994  Volume: 199.375
  Hydrophobic surface: 287.955  Hydrophilic surface: 110.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03212596
PUBCHEM-ZINC05140895