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


CHEMBLOCK-ZINC02437402

 MMsINC code: MMs00531702
Type: Neutral
Formula: C19H17N5O2
SMILES:   O(C(=O)C=1C(n2ncnc2NC=1c1ccccc1)c1ccncc1)CC
InChI:   InChI=1/C19H17N5O2/c1-2-26-18(25)15-16(13-6-4-3-5-7-13)23-19-21-12-22-24(19)17(15)14-8-10-20-11-9-14/h3-12,17H,2H2,1H3,(H,21,22,23)/t17-/m1/s1

Download   format file 
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)=91.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -4.01843  SlogP: 2.7579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234821  Sterimol/B1: 2.42482  Sterimol/B2: 2.55416  Sterimol/B3: 6.21153
  Sterimol/B4: 10.8753  Sterimol/L: 13.8931 
 
 Surface and Volume Properties
  Accessible surface: 575.086  Positive charged surface: 407.936  Negative charged surface: 167.149  Volume: 324.375
  Hydrophobic surface: 421.542  Hydrophilic surface: 153.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.