MMsINC Database Search


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

MMsINC code: MMs00086894

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1n2c(nc1-c1ccccc1)C=CC=C2

InChI:

InChI=1/C20H14FN3O/c21-16-11-9-15(10-12-16)20(25)23-19-18(14-6-2-1-3-7-14)22-17-8-4-5-13-24(17)19/h1-13H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.933 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -5.58713	SlogP: 4.439	Reactive groups: 0

Topological Properties
Globularity: 0.0709215	Sterimol/B1: 2.4865	Sterimol/B2: 3.10149	Sterimol/B3: 3.81545
Sterimol/B4: 10.8485	Sterimol/L: 14.9102

Surface and Volume Properties
Accessible surface: 560.863	Positive charged surface: 276.654	Negative charged surface: 284.209	Volume: 309.375
Hydrophobic surface: 520.419	Hydrophilic surface: 40.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.