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


FDA-ZINC00005895

 MMsINC code: MMs01724992
Type: Tautomer
Formula: C15H19N5
SMILES:   [nH]1cc(c2cc(ccc12)Cn1ncnc1)CCN(C)C
InChI:   InChI=1/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3

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)=58.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.352 g/mol  logS: -1.86811  SlogP: 2.17817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112029  Sterimol/B1: 2.22708  Sterimol/B2: 3.8278  Sterimol/B3: 4.00864
  Sterimol/B4: 7.95379  Sterimol/L: 14.324 
 
 Surface and Volume Properties
  Accessible surface: 529.36  Positive charged surface: 416.801  Negative charged surface: 107.617  Volume: 275.875
  Hydrophobic surface: 400.413  Hydrophilic surface: 128.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01724991
FDA-ZINC00005895