MMsINC Database Search


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MMsINC code: MMs03453817

Type: Neutral
Formula: C₁₉H₁₄FN₃

SMILES:

Fc1ccccc1C(n1ccnc1)c1nccc2c1cccc2

InChI:

InChI=1/C19H14FN3/c20-17-8-4-3-7-16(17)19(23-12-11-21-13-23)18-15-6-2-1-5-14(15)9-10-22-18/h1-13,19H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4725 kcal/mol

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

Topological Properties
Globularity: 0.362346	Sterimol/B1: 3.42854	Sterimol/B2: 4.05859	Sterimol/B3: 6.12542
Sterimol/B4: 6.99634	Sterimol/L: 12.8344

Surface and Volume Properties
Accessible surface: 520.497	Positive charged surface: 299.431	Negative charged surface: 210.558	Volume: 288.375
Hydrophobic surface: 485.12	Hydrophilic surface: 35.377

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.