MMsINC Database Search


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MMsINC code: MMs03054955

Type: Neutral
Formula: C₁₅H₁₃F₂N

SMILES:

Fc1cc(F)ccc1C1Nc2c(C1)cccc2C

InChI:

InChI=1/C15H13F2N/c1-9-3-2-4-10-7-14(18-15(9)10)12-6-5-11(16)8-13(12)17/h2-6,8,14,18H,7H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5738 kcal/mol

Physical Properties
Molecular Weight: 245.272 g/mol	logS: -3.88354	SlogP: 4.07799	Reactive groups: 0

Topological Properties
Globularity: 0.219699	Sterimol/B1: 2.34399	Sterimol/B2: 2.64088	Sterimol/B3: 5.06013
Sterimol/B4: 6.23591	Sterimol/L: 12.1258

Surface and Volume Properties
Accessible surface: 447.054	Positive charged surface: 240.885	Negative charged surface: 206.169	Volume: 231.125
Hydrophobic surface: 424.002	Hydrophilic surface: 23.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.