MMsINC Database Search


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MMsINC code: MMs02100514

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O

SMILES:

Clc1cc(C)c(Oc2cc(cnc2C#N)C(F)(F)F)cc1

InChI:

InChI=1/C14H8ClF3N2O/c1-8-4-10(15)2-3-12(8)21-13-5-9(14(16,17)18)7-20-11(13)6-19/h2-5,7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9591 kcal/mol

Physical Properties
Molecular Weight: 312.678 g/mol	logS: -4.36461	SlogP: 5.0377	Reactive groups: 0

Topological Properties
Globularity: 0.249963	Sterimol/B1: 2.25255	Sterimol/B2: 5.07965	Sterimol/B3: 5.71934
Sterimol/B4: 6.06894	Sterimol/L: 12.9829

Surface and Volume Properties
Accessible surface: 484.294	Positive charged surface: 183.229	Negative charged surface: 301.066	Volume: 250.375
Hydrophobic surface: 286.369	Hydrophilic surface: 197.925

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.