MMsINC Database Search


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MMsINC code: MMs01261194

Type: Neutral
Formula: C₂₁H₁₇FN₃O+

SMILES:

Fc1ccccc1C(=O)Nc1[n+]2c([nH]c1-c1ccccc1)c(ccc2)C

InChI:

InChI=1/C21H16FN3O/c1-14-8-7-13-25-19(14)23-18(15-9-3-2-4-10-15)20(25)24-21(26)16-11-5-6-12-17(16)22/h2-13H,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.536 kcal/mol

Physical Properties
Molecular Weight: 346.385 g/mol	logS: -6.71478	SlogP: 4.12022	Reactive groups: 0

Topological Properties
Globularity: 0.0778543	Sterimol/B1: 3.49101	Sterimol/B2: 4.00452	Sterimol/B3: 4.84138
Sterimol/B4: 8.51107	Sterimol/L: 15.4867

Surface and Volume Properties
Accessible surface: 592.408	Positive charged surface: 337.347	Negative charged surface: 255.061	Volume: 329.625
Hydrophobic surface: 522.694	Hydrophilic surface: 69.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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: no related molecules available.