MMsINC Database Search


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MMsINC code: MMs02158532

Type: Neutral
Formula: C₁₁H₈F₆N₂

SMILES:

FC(F)(F)c1cc(cc(NCCC#N)c1)C(F)(F)F

InChI:

InChI=1/C11H8F6N2/c12-10(13,14)7-4-8(11(15,16)17)6-9(5-7)19-3-1-2-18/h4-6,19H,1,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5109 kcal/mol

Physical Properties
Molecular Weight: 282.187 g/mol	logS: -3.55373	SlogP: 4.67278	Reactive groups: 0

Topological Properties
Globularity: 0.0370996	Sterimol/B1: 2.63759	Sterimol/B2: 2.63875	Sterimol/B3: 4.46417
Sterimol/B4: 4.64241	Sterimol/L: 13.8829

Surface and Volume Properties
Accessible surface: 449.914	Positive charged surface: 157.948	Negative charged surface: 291.967	Volume: 210
Hydrophobic surface: 142.926	Hydrophilic surface: 306.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.