MMsINC Database Search


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MMsINC code: MMs00091914

Type: Neutral
Formula: C₁₇H₁₂ClFN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C17H12ClFN2O2/c1-10-15(17(22)20-12-8-6-11(19)7-9-12)16(21-23-10)13-4-2-3-5-14(13)18/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4669 kcal/mol

Physical Properties
Molecular Weight: 330.746 g/mol	logS: -5.73906	SlogP: 4.69482	Reactive groups: 0

Topological Properties
Globularity: 0.140683	Sterimol/B1: 2.39777	Sterimol/B2: 3.77885	Sterimol/B3: 4.03501
Sterimol/B4: 9.74166	Sterimol/L: 13.3709

Surface and Volume Properties
Accessible surface: 539.177	Positive charged surface: 238.312	Negative charged surface: 300.864	Volume: 289.5
Hydrophobic surface: 490.889	Hydrophilic surface: 48.288

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.