MMsINC Database Search


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MMsINC code: MMs00001383

Type: Neutral
Formula: C₁₄H₁₂FN

SMILES:

Fc1ccc(cc1)C1Nc2c(C1)cccc2

InChI:

InChI=1/C14H12FN/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-8,14,16H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3191 kcal/mol

Physical Properties
Molecular Weight: 213.255 g/mol	logS: -3.42809	SlogP: 3.63047	Reactive groups: 0

Topological Properties
Globularity: 0.122634	Sterimol/B1: 2.43148	Sterimol/B2: 3.98749	Sterimol/B3: 4.02401
Sterimol/B4: 4.34735	Sterimol/L: 12.9267

Surface and Volume Properties
Accessible surface: 426.076	Positive charged surface: 239.519	Negative charged surface: 186.557	Volume: 211.5
Hydrophobic surface: 401.177	Hydrophilic surface: 24.899

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.