MMsINC Database Search


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MMsINC code: MMs00653771

Type: Neutral
Formula: C₁₈H₁₂ClF₃N₂O₂

SMILES:

Clc1cc(C(F)(F)F)c(NC(=O)c2c(noc2C)-c2ccccc2)cc1

InChI:

InChI=1/C18H12ClF3N2O2/c1-10-15(16(24-26-10)11-5-3-2-4-6-11)17(25)23-14-8-7-12(19)9-13(14)18(20,21)22/h2-9H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8005 kcal/mol

Physical Properties
Molecular Weight: 380.753 g/mol	logS: -6.50063	SlogP: 5.88602	Reactive groups: 0

Topological Properties
Globularity: 0.123999	Sterimol/B1: 2.41581	Sterimol/B2: 3.11901	Sterimol/B3: 4.89125
Sterimol/B4: 9.06237	Sterimol/L: 15.0403

Surface and Volume Properties
Accessible surface: 562.374	Positive charged surface: 198.861	Negative charged surface: 363.513	Volume: 311.125
Hydrophobic surface: 428.819	Hydrophilic surface: 133.555

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.