MMsINC Database Search


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MMsINC code: MMs02551558

Type: Neutral
Formula: C₉H₈ClF₃N₂

SMILES:

Clc1nc(c2CCCCc2n1)C(F)(F)F

InChI:

InChI=1/C9H8ClF3N2/c10-8-14-6-4-2-1-3-5(6)7(15-8)9(11,12)13/h1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7546 kcal/mol

Physical Properties
Molecular Weight: 236.624 g/mol	logS: -3.92205	SlogP: 3.33904	Reactive groups: 1

Topological Properties
Globularity: 0.105889	Sterimol/B1: 2.47763	Sterimol/B2: 2.54845	Sterimol/B3: 3.34827
Sterimol/B4: 6.89762	Sterimol/L: 10.3494

Surface and Volume Properties
Accessible surface: 376.099	Positive charged surface: 159.26	Negative charged surface: 216.838	Volume: 180.75
Hydrophobic surface: 249.04	Hydrophilic surface: 127.059

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.