MMsINC Database Search


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MMsINC code: MMs01591109

Type: Neutral
Formula: C₁₄H₁₀FNO

SMILES:

Fc1cc(ccc1)\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C14H10FNO/c15-13-5-1-3-11(9-13)6-7-14(17)12-4-2-8-16-10-12/h1-10H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8331 kcal/mol

Physical Properties
Molecular Weight: 227.238 g/mol	logS: -3.00035	SlogP: 3.1168	Reactive groups: 1

Topological Properties
Globularity: 4.07438e-07	Sterimol/B1: 2.09781	Sterimol/B2: 2.10282	Sterimol/B3: 3.50104
Sterimol/B4: 4.97499	Sterimol/L: 14.7368

Surface and Volume Properties
Accessible surface: 441.478	Positive charged surface: 232.217	Negative charged surface: 209.261	Volume: 218.625
Hydrophobic surface: 391.696	Hydrophilic surface: 49.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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.