MMsINC Database Search


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MMsINC code: MMs02544754

Type: Neutral
Formula: C₁₂H₉F₂N

SMILES:

Fc1cc(F)ccc1-c1cc(N)ccc1

InChI:

InChI=1/C12H9F2N/c13-9-4-5-11(12(14)7-9)8-2-1-3-10(15)6-8/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3488 kcal/mol

Physical Properties
Molecular Weight: 205.207 g/mol	logS: -4.1221	SlogP: 3.214	Reactive groups: 0

Topological Properties
Globularity: 0.0564862	Sterimol/B1: 2.25578	Sterimol/B2: 2.43677	Sterimol/B3: 3.3049
Sterimol/B4: 5.45547	Sterimol/L: 12.4145

Surface and Volume Properties
Accessible surface: 393.376	Positive charged surface: 201.826	Negative charged surface: 186.514	Volume: 188.125
Hydrophobic surface: 332.959	Hydrophilic surface: 60.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.