MMsINC Database Search


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MMsINC code: MMs02634907

Type: Neutral
Formula: C₉H₇F₃N₂

SMILES:

FC(F)(F)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C9H7F3N2/c1-5-2-3-6-7(4-5)14-8(13-6)9(10,11)12/h2-4H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1298 kcal/mol

Physical Properties
Molecular Weight: 200.163 g/mol	logS: -3.16687	SlogP: 3.20162	Reactive groups: 0

Topological Properties
Globularity: 0.0256645	Sterimol/B1: 2.42945	Sterimol/B2: 2.76857	Sterimol/B3: 2.82875
Sterimol/B4: 5.04606	Sterimol/L: 11.666

Surface and Volume Properties
Accessible surface: 369.997	Positive charged surface: 157.949	Negative charged surface: 212.049	Volume: 161.25
Hydrophobic surface: 213.43	Hydrophilic surface: 156.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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.