MMsINC Database Search


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MMsINC code: MMs01688319

Type: Neutral
Formula: C₁₇H₁₂ClF₃N₂O₂

SMILES:

Clc1ccc(NC(=O)C(Oc2ccccc2C#N)C)cc1C(F)(F)F

InChI:

InChI=1/C17H12ClF3N2O2/c1-10(25-15-5-3-2-4-11(15)9-22)16(24)23-12-6-7-14(18)13(8-12)17(19,20)21/h2-8,10H,1H3,(H,23,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5383 kcal/mol

Physical Properties
Molecular Weight: 368.742 g/mol	logS: -5.90067	SlogP: 4.94798	Reactive groups: 0

Topological Properties
Globularity: 0.0408896	Sterimol/B1: 2.21404	Sterimol/B2: 2.5997	Sterimol/B3: 4.26445
Sterimol/B4: 6.99312	Sterimol/L: 17.094

Surface and Volume Properties
Accessible surface: 578.826	Positive charged surface: 237.003	Negative charged surface: 341.823	Volume: 302.875
Hydrophobic surface: 354.81	Hydrophilic surface: 224.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.