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


IBS-ZINC02414645

 MMsINC code: MMs01856394
Type: Neutral
Formula: C21H18FN5O2
SMILES:   Fc1ccc(cc1)C1n2nc(nc2NC(C1)c1ccccc1)N1C(=O)CCC1=O
InChI:   InChI=1/C21H18FN5O2/c22-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)23-20-24-21(25-27(17)20)26-18(28)10-11-19(26)29/h1-9,16-17H,10-12H2,(H,23,24,25)/t16-,17-/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)=80.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.406 g/mol  logS: -5.45481  SlogP: 3.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187077  Sterimol/B1: 2.097  Sterimol/B2: 2.34791  Sterimol/B3: 5.91683
  Sterimol/B4: 10.6808  Sterimol/L: 14.8353 
 
 Surface and Volume Properties
  Accessible surface: 622.294  Positive charged surface: 353.971  Negative charged surface: 268.323  Volume: 348.875
  Hydrophobic surface: 485.815  Hydrophilic surface: 136.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.