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


IBS-ZINC06719822

 MMsINC code: MMs01966993
Type: Tautomer
Formula: C18H21N7
SMILES:   n1c-2n(nc1-c1cccnc1)C=Nc1n(CCN(C)C)c(C)c(c1-2)C
InChI:   InChI=1/C18H21N7/c1-12-13(2)24(9-8-23(3)4)17-15(12)18-21-16(22-25(18)11-20-17)14-6-5-7-19-10-14/h5-7,10-11H,8-9H2,1-4H3

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)=99.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.415 g/mol  logS: -3.56753  SlogP: 2.77494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302588  Sterimol/B1: 2.1153  Sterimol/B2: 3.34544  Sterimol/B3: 3.36421
  Sterimol/B4: 7.75045  Sterimol/L: 19.0084 
 
 Surface and Volume Properties
  Accessible surface: 606.665  Positive charged surface: 464.397  Negative charged surface: 142.268  Volume: 333.875
  Hydrophobic surface: 514.86  Hydrophilic surface: 91.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01966992
IBS-ZINC06719822