MMsINC Database Search


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MMsINC code: MMs03377684

Type: Neutral
Formula: C₁₃H₁₂FN

SMILES:

Fc1cc(ccc1)-c1ccccc1CN

InChI:

InChI=1/C13H12FN/c14-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-15/h1-8H,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8211 kcal/mol

Physical Properties
Molecular Weight: 201.244 g/mol	logS: -3.77116	SlogP: 3.2178	Reactive groups: 0

Topological Properties
Globularity: 0.148753	Sterimol/B1: 3.25671	Sterimol/B2: 3.55204	Sterimol/B3: 3.60479
Sterimol/B4: 4.99256	Sterimol/L: 12.1455

Surface and Volume Properties
Accessible surface: 403.031	Positive charged surface: 226.725	Negative charged surface: 173.783	Volume: 202.625
Hydrophobic surface: 343.916	Hydrophilic surface: 59.115

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

MMs03377685
PUBCHEM-ZINC05764204