MMsINC Database Search


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MMsINC code: MMs00054895

Type: Neutral
Formula: C₁₂H₁₀FN

SMILES:

Fc1cc(ccc1)-c1ccc(N)cc1

InChI:

InChI=1/C12H10FN/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5397 kcal/mol

Physical Properties
Molecular Weight: 187.217 g/mol	logS: -3.82712	SlogP: 3.0749	Reactive groups: 0

Topological Properties
Globularity: 6.41368e-07	Sterimol/B1: 2.09851	Sterimol/B2: 2.10149	Sterimol/B3: 2.42291
Sterimol/B4: 5.05911	Sterimol/L: 12.9303

Surface and Volume Properties
Accessible surface: 384.987	Positive charged surface: 190.152	Negative charged surface: 183.764	Volume: 186
Hydrophobic surface: 323.385	Hydrophilic surface: 61.602

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.