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


APOLLO-ZINC03739101

 MMsINC code: MMs00056109
Type: Tautomer
Formula: C10H13N
SMILES:   NC(C1CC1)c1ccccc1
InChI:   InChI=1/C10H13N/c11-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7,11H2/t10-/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)=34.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.221 g/mol  logS: -1.67851  SlogP: 2.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133522  Sterimol/B1: 2.80294  Sterimol/B2: 3.47789  Sterimol/B3: 3.59136
  Sterimol/B4: 3.69753  Sterimol/L: 11.088 
 
 Surface and Volume Properties
  Accessible surface: 359.775  Positive charged surface: 220.818  Negative charged surface: 138.957  Volume: 169.75
  Hydrophobic surface: 275.553  Hydrophilic surface: 84.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00056108
APOLLO-ZINC03739101