MMsINC Database Search


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MMsINC code: MMs02708194

Type: Neutral
Formula: C₁₇H₁₁ClF₄N₂O

SMILES:

Clc1cc2c(N(CC(F)(F)F)C(=O)CN=C2c2ccccc2F)cc1

InChI:

InChI=1/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.103 kcal/mol

Physical Properties
Molecular Weight: 370.733 g/mol	logS: -5.90966	SlogP: 4.6453	Reactive groups: 0

Topological Properties
Globularity: 0.284605	Sterimol/B1: 3.85217	Sterimol/B2: 4.16903	Sterimol/B3: 4.68641
Sterimol/B4: 7.12918	Sterimol/L: 12.5057

Surface and Volume Properties
Accessible surface: 512.919	Positive charged surface: 222.447	Negative charged surface: 290.472	Volume: 293.75
Hydrophobic surface: 392.343	Hydrophilic surface: 120.576

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.