MMsINC Database Search


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MMsINC code: MMs03453800

Type: Neutral
Formula: C₁₉H₁₄FN₃

SMILES:

Fc1cc(ccc1)C(n1ccnc1)c1nccc2c1cccc2

InChI:

InChI=1/C19H14FN3/c20-16-6-3-5-15(12-16)19(23-11-10-21-13-23)18-17-7-2-1-4-14(17)8-9-22-18/h1-13,19H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5848 kcal/mol

Physical Properties
Molecular Weight: 303.34 g/mol	logS: -4.48655	SlogP: 4.3036	Reactive groups: 0

Topological Properties
Globularity: 0.35933	Sterimol/B1: 3.4206	Sterimol/B2: 4.05011	Sterimol/B3: 6.10852
Sterimol/B4: 7.00112	Sterimol/L: 12.8518

Surface and Volume Properties
Accessible surface: 525.367	Positive charged surface: 298.697	Negative charged surface: 216.162	Volume: 287.875
Hydrophobic surface: 490.014	Hydrophilic surface: 35.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.