MMsINC Database Search


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

MMsINC code: MMs01686758

Type: Neutral
Formula: C₁₆H₁₁FN₂O

SMILES:

Fc1cc(ccc1)\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C16H11FN2O/c17-12-5-3-4-11(10-12)8-9-15-18-14-7-2-1-6-13(14)16(20)19-15/h1-10H,(H,18,19,20)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7393 kcal/mol

Physical Properties
Molecular Weight: 266.275 g/mol	logS: -4.76015	SlogP: 3.3125	Reactive groups: 0

Topological Properties
Globularity: 2.73266e-07	Sterimol/B1: 2.09751	Sterimol/B2: 2.10196	Sterimol/B3: 3.60438
Sterimol/B4: 5.4237	Sterimol/L: 16.2484

Surface and Volume Properties
Accessible surface: 488.914	Positive charged surface: 239.497	Negative charged surface: 249.418	Volume: 247.75
Hydrophobic surface: 405.006	Hydrophilic surface: 83.908

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.