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MMsINC code: MMs00826844

Type: Neutral
Formula: C₁₆H₁₃F₂NO

SMILES:

Fc1cc(N\C(=C\C(=O)c2ccccc2)\C)ccc1F

InChI:

InChI=1/C16H13F2NO/c1-11(9-16(20)12-5-3-2-4-6-12)19-13-7-8-14(17)15(18)10-13/h2-10,19H,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2599 kcal/mol

Physical Properties
Molecular Weight: 273.282 g/mol	logS: -4.44928	SlogP: 4.1634	Reactive groups: 1

Topological Properties
Globularity: 0.0701221	Sterimol/B1: 2.13898	Sterimol/B2: 2.47775	Sterimol/B3: 4.80048
Sterimol/B4: 6.61816	Sterimol/L: 15.4523

Surface and Volume Properties
Accessible surface: 493.489	Positive charged surface: 245.816	Negative charged surface: 247.673	Volume: 253
Hydrophobic surface: 458.16	Hydrophilic surface: 35.329

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00826845
CHEMBRIDGE-ZINC05014239