MMsINC Database Search


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

MMsINC code: MMs01286856

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O

SMILES:

Fc1cc(F)ccc1NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H12F2N2O/c17-11-5-6-15(13(18)8-11)20-16(21)7-10-9-19-14-4-2-1-3-12(10)14/h1-6,8-9,19H,7H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0496 kcal/mol

Physical Properties
Molecular Weight: 286.281 g/mol	logS: -4.2962	SlogP: 3.62727	Reactive groups: 0

Topological Properties
Globularity: 0.124993	Sterimol/B1: 2.51269	Sterimol/B2: 3.46332	Sterimol/B3: 4.65621
Sterimol/B4: 6.8988	Sterimol/L: 14.5763

Surface and Volume Properties
Accessible surface: 504.266	Positive charged surface: 266.818	Negative charged surface: 233.588	Volume: 255
Hydrophobic surface: 424.89	Hydrophilic surface: 79.376

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