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


ANALYTICONDISCOVERY-ZINC04237242

 MMsINC code: MMs00033125
Type: Neutral
Formula: C21H19N5O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ccncc3)C2)=CC=C1c1cncnc1
InChI:   InChI=1/C21H19N5O2/c27-20(15-3-5-22-6-4-15)25-10-14-7-16(12-25)19-2-1-18(21(28)26(19)11-14)17-8-23-13-24-9-17/h1-6,8-9,13-14,16H,7,10-12H2/t14-,16+/m0/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)=106.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -2.4721  SlogP: 1.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163118  Sterimol/B1: 3.31764  Sterimol/B2: 3.44464  Sterimol/B3: 5.14917
  Sterimol/B4: 8.16032  Sterimol/L: 13.9096 
 
 Surface and Volume Properties
  Accessible surface: 555.237  Positive charged surface: 415.608  Negative charged surface: 139.629  Volume: 343.875
  Hydrophobic surface: 423.932  Hydrophilic surface: 131.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.