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


NCID-ZINC04714882

 MMsINC code: MMs02395809
Type: Neutral
Formula: C14H15N5
SMILES:   [nH]1ncc2c1ncnc2NCc1cc(C)c(cc1)C
InChI:   InChI=1/C14H15N5/c1-9-3-4-11(5-10(9)2)6-15-13-12-7-18-19-14(12)17-8-16-13/h3-5,7-8H,6H2,1-2H3,(H2,15,16,17,18,19)

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)=53.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.309 g/mol  logS: -4.15842  SlogP: 2.84824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100777  Sterimol/B1: 3.32078  Sterimol/B2: 4.00299  Sterimol/B3: 4.78262
  Sterimol/B4: 4.86303  Sterimol/L: 15.0714 
 
 Surface and Volume Properties
  Accessible surface: 500.505  Positive charged surface: 343.431  Negative charged surface: 151.071  Volume: 250.25
  Hydrophobic surface: 356.544  Hydrophilic surface: 143.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.