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


APOLLO-ZINC01850185

 MMsINC code: MMs00050076
Type: Neutral
Formula: C12H11N3
SMILES:   [nH]1c2c(c3cc(C)c(nc13)N)cccc2
InChI:   InChI=1/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)

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)=36.4321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.241 g/mol  logS: -4.16555  SlogP: 2.60672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00645203  Sterimol/B1: 2.10189  Sterimol/B2: 2.51193  Sterimol/B3: 2.53118
  Sterimol/B4: 5.54666  Sterimol/L: 12.6491 
 
 Surface and Volume Properties
  Accessible surface: 401.189  Positive charged surface: 238.253  Negative charged surface: 150.942  Volume: 194.75
  Hydrophobic surface: 295.614  Hydrophilic surface: 105.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs00050077
APOLLO-ZINC01850185