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


CHEMDIV-ZINC00190430

 MMsINC code: MMs00837294
Type: Tautomer
Formula: C13H16N2
SMILES:   [nH]1c2c(CCCC2N)c2cc(ccc12)C
InChI:   InChI=1/C13H16N2/c1-8-5-6-12-10(7-8)9-3-2-4-11(14)13(9)15-12/h5-7,11,15H,2-4,14H2,1H3/t11-/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)=20.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.55395  SlogP: 2.90789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465237  Sterimol/B1: 2.6076  Sterimol/B2: 3.20558  Sterimol/B3: 3.22626
  Sterimol/B4: 5.45405  Sterimol/L: 12.6888 
 
 Surface and Volume Properties
  Accessible surface: 422.062  Positive charged surface: 296.19  Negative charged surface: 120.244  Volume: 211.125
  Hydrophobic surface: 341.424  Hydrophilic surface: 80.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00837293
CHEMDIV-ZINC00190430