MMsINC Database Search


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MMsINC code: MMs02094483

Type: Neutral
Formula: C₁₆H₁₀ClF₃N₂O

SMILES:

Clc1cc(C)c(Oc2nc(nc3c2cccc3)C(F)(F)F)cc1

InChI:

InChI=1/C16H10ClF3N2O/c1-9-8-10(17)6-7-13(9)23-14-11-4-2-3-5-12(11)21-15(22-14)16(18,19)20/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4441 kcal/mol

Physical Properties
Molecular Weight: 338.716 g/mol	logS: -6.01152	SlogP: 5.71422	Reactive groups: 0

Topological Properties
Globularity: 0.157311	Sterimol/B1: 2.22906	Sterimol/B2: 3.38117	Sterimol/B3: 6.10526
Sterimol/B4: 6.92978	Sterimol/L: 15.3033

Surface and Volume Properties
Accessible surface: 523.16	Positive charged surface: 205.744	Negative charged surface: 313.237	Volume: 275.25
Hydrophobic surface: 392.209	Hydrophilic surface: 130.951

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.