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


CHEMBRIDGE-ZINC04703672

 MMsINC code: MMs00778930
Type: Tautomer
Formula: C19H19N5
SMILES:   n12N=C(c3c(-c1nc1c2cc(N2CCNCC2)cc1)cccc3)C
InChI:   InChI=1/C19H19N5/c1-13-15-4-2-3-5-16(15)19-21-17-7-6-14(12-18(17)24(19)22-13)23-10-8-20-9-11-23/h2-7,12,20H,8-11H2,1H3

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)=154.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.396 g/mol  logS: -4.89524  SlogP: 2.6986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167014  Sterimol/B1: 2.1607  Sterimol/B2: 2.68481  Sterimol/B3: 3.4548
  Sterimol/B4: 8.1488  Sterimol/L: 17.3131 
 
 Surface and Volume Properties
  Accessible surface: 558.757  Positive charged surface: 386.475  Negative charged surface: 172.282  Volume: 308.875
  Hydrophobic surface: 473.462  Hydrophilic surface: 85.295
 
 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:


MMs00778929
CHEMBRIDGE-ZINC04703672