MMsINC Database Search


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MMsINC code: MMs01626018

Type: Neutral
Formula: C₁₇H₁₁F₄N₃O

SMILES:

Fc1ccc(cc1)C(=O)N\C=C\n1c2c(nc1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C17H11F4N3O/c18-13-4-1-11(2-5-13)16(25)22-7-8-24-10-23-14-9-12(17(19,20)21)3-6-15(14)24/h1-10H,(H,22,25)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1701 kcal/mol

Physical Properties
Molecular Weight: 349.287 g/mol	logS: -5.02991	SlogP: 4.3639	Reactive groups: 0

Topological Properties
Globularity: 0.0030989	Sterimol/B1: 2.63774	Sterimol/B2: 2.63832	Sterimol/B3: 3.34599
Sterimol/B4: 5.33824	Sterimol/L: 18.7184

Surface and Volume Properties
Accessible surface: 554.406	Positive charged surface: 218.698	Negative charged surface: 335.708	Volume: 289.5
Hydrophobic surface: 378.293	Hydrophilic surface: 176.113

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.