MMsINC Database Search


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MMsINC code: MMs03048002

Type: Neutral
Formula: C₁₅H₁₄FN

SMILES:

Fc1c2NC(Cc2ccc1)c1ccccc1C

InChI:

InChI=1/C15H14FN/c1-10-5-2-3-7-12(10)14-9-11-6-4-8-13(16)15(11)17-14/h2-8,14,17H,9H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.054 kcal/mol

Physical Properties
Molecular Weight: 227.282 g/mol	logS: -3.90201	SlogP: 3.93889	Reactive groups: 0

Topological Properties
Globularity: 0.169026	Sterimol/B1: 2.5366	Sterimol/B2: 3.72912	Sterimol/B3: 3.76914
Sterimol/B4: 6.58528	Sterimol/L: 12.0757

Surface and Volume Properties
Accessible surface: 432.52	Positive charged surface: 244.814	Negative charged surface: 187.706	Volume: 227.625
Hydrophobic surface: 404.921	Hydrophilic surface: 27.599

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.