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


IFLAB-ZINC04243142

 MMsINC code: MMs02028318
Type: Tautomer
Formula: C12H13N3
SMILES:   [nH]1ncc2c1CN(C2)Cc1ccccc1
InChI:   InChI=1/C12H13N3/c1-2-4-10(5-3-1)7-15-8-11-6-13-14-12(11)9-15/h1-6H,7-9H2,(H,13,14)

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)=65.9292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.257 g/mol  logS: -1.73559  SlogP: 2.7247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075302  Sterimol/B1: 2.51395  Sterimol/B2: 3.41139  Sterimol/B3: 3.82439
  Sterimol/B4: 4.29126  Sterimol/L: 13.2038 
 
 Surface and Volume Properties
  Accessible surface: 415.58  Positive charged surface: 283.538  Negative charged surface: 132.042  Volume: 201.25
  Hydrophobic surface: 321.85  Hydrophilic surface: 93.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02028317
IFLAB-ZINC04243142