MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00362123

Type: Neutral
Formula: C₂₀H₁₂FN₃O

SMILES:

Fc1ccccc1-c1oc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H12FN3O/c21-16-6-2-1-5-15(16)19-10-9-14(25-19)11-13(12-22)20-23-17-7-3-4-8-18(17)24-20/h1-11H,(H,23,24)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2092 kcal/mol

Physical Properties
Molecular Weight: 329.334 g/mol	logS: -6.71237	SlogP: 5.02618	Reactive groups: 0

Topological Properties
Globularity: 0.0159035	Sterimol/B1: 2.16131	Sterimol/B2: 3.90227	Sterimol/B3: 4.10193
Sterimol/B4: 5.37325	Sterimol/L: 18.4913

Surface and Volume Properties
Accessible surface: 575.61	Positive charged surface: 300.453	Negative charged surface: 275.157	Volume: 306
Hydrophobic surface: 490.13	Hydrophilic surface: 85.48

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.