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MMsINC code: MMs03345492

Type: Neutral
Formula: C₁₆H₁₀ClFN₂O₂

SMILES:

Clc1ccccc1-c1n(nc(c1)C(O)=O)-c1ccc(F)cc1

InChI:

InChI=1/C16H10ClFN2O2/c17-13-4-2-1-3-12(13)15-9-14(16(21)22)19-20(15)11-7-5-10(18)6-8-11/h1-9H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8096 kcal/mol

Physical Properties
Molecular Weight: 316.719 g/mol	logS: -5.08556	SlogP: 4.03	Reactive groups: 0

Topological Properties
Globularity: 0.107565	Sterimol/B1: 2.15564	Sterimol/B2: 3.98683	Sterimol/B3: 4.86655
Sterimol/B4: 7.65673	Sterimol/L: 13.0048

Surface and Volume Properties
Accessible surface: 502.627	Positive charged surface: 231.088	Negative charged surface: 271.539	Volume: 268.375
Hydrophobic surface: 376.904	Hydrophilic surface: 125.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03345493
PUBCHEM-ZINC05680045