MMsINC Database Search


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MMsINC code: MMs00081538

Type: Neutral
Formula: C₁₉H₁₂F₂N₂O₂

SMILES:

Fc1cc(NC(=O)CN2c3c4c(cccc4ccc3)C2=O)ccc1F

InChI:

InChI=1/C19H12F2N2O2/c20-14-8-7-12(9-15(14)21)22-17(24)10-23-16-6-2-4-11-3-1-5-13(18(11)16)19(23)25/h1-9H,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.029 kcal/mol

Physical Properties
Molecular Weight: 338.313 g/mol	logS: -6.06765	SlogP: 3.7169	Reactive groups: 0

Topological Properties
Globularity: 0.10855	Sterimol/B1: 3.12152	Sterimol/B2: 3.18354	Sterimol/B3: 4.92513
Sterimol/B4: 6.71199	Sterimol/L: 15.7291

Surface and Volume Properties
Accessible surface: 556.19	Positive charged surface: 279.42	Negative charged surface: 265.949	Volume: 294.5
Hydrophobic surface: 472.756	Hydrophilic surface: 83.434

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

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Ions/Tautomers related molecules: no related molecules available.