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


PHARMEK-ZINC01297912

 MMsINC code: MMs02620960
Type: Neutral
Formula: C21H21N5O
SMILES:   O=C1N/C(/NC(C1)c1ccccc1)=N\c1nc(c2c(n1)c(cc(c2)C)C)C
InChI:   InChI=1/C21H21N5O/c1-12-9-13(2)19-16(10-12)14(3)22-20(25-19)26-21-23-17(11-18(27)24-21)15-7-5-4-6-8-15/h4-10,17H,11H2,1-3H3,(H2,22,23,24,25,26,27)/t17-/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)=51.8512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.433 g/mol  logS: -6.00799  SlogP: 3.48886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557307  Sterimol/B1: 3.95207  Sterimol/B2: 4.01515  Sterimol/B3: 4.02987
  Sterimol/B4: 6.07248  Sterimol/L: 16.7625 
 
 Surface and Volume Properties
  Accessible surface: 612.474  Positive charged surface: 368.841  Negative charged surface: 238.594  Volume: 345.375
  Hydrophobic surface: 488.084  Hydrophilic surface: 124.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.