MMsINC Database Search


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MMsINC code: MMs02134562

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O

SMILES:

Clc1cc(cnc1COc1ccc(cc1)C#N)C(F)(F)F

InChI:

InChI=1/C14H8ClF3N2O/c15-12-5-10(14(16,17)18)7-20-13(12)8-21-11-3-1-9(6-19)2-4-11/h1-5,7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4196 kcal/mol

Physical Properties
Molecular Weight: 312.678 g/mol	logS: -4.23971	SlogP: 4.78238	Reactive groups: 0

Topological Properties
Globularity: 0.0567499	Sterimol/B1: 2.53751	Sterimol/B2: 3.87593	Sterimol/B3: 4.33013
Sterimol/B4: 4.8106	Sterimol/L: 17.1986

Surface and Volume Properties
Accessible surface: 505.406	Positive charged surface: 200.587	Negative charged surface: 304.819	Volume: 250.25
Hydrophobic surface: 302.711	Hydrophilic surface: 202.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.