MMsINC Database Search


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MMsINC code: MMs01435343

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O

SMILES:

Fc1cc(NC(=O)Cc2c3c([nH]c2)cccc3)ccc1F

InChI:

InChI=1/C16H12F2N2O/c17-13-6-5-11(8-14(13)18)20-16(21)7-10-9-19-15-4-2-1-3-12(10)15/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)=65.1998 kcal/mol

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

Topological Properties
Globularity: 0.122003	Sterimol/B1: 2.51451	Sterimol/B2: 3.39764	Sterimol/B3: 4.64118
Sterimol/B4: 6.9063	Sterimol/L: 14.5752

Surface and Volume Properties
Accessible surface: 509.2	Positive charged surface: 267.712	Negative charged surface: 237.627	Volume: 254
Hydrophobic surface: 426.49	Hydrophilic surface: 82.71

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

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Ions/Tautomers related molecules: no related molecules available.