MMsINC Database Search


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MMsINC code: MMs01292488

Type: Neutral
Formula: C₂₃H₁₄FN₆O+

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc[n+](cc1)C1=Nc2c(NC1=C(C#N)C#N)cccc2

InChI:

InChI=1/C23H13FN6O/c24-17-7-5-15(6-8-17)23(31)27-18-9-11-30(12-10-18)22-21(16(13-25)14-26)28-19-3-1-2-4-20(19)29-22/h1-12,28H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.415 kcal/mol

Physical Properties
Molecular Weight: 409.404 g/mol	logS: -5.84827	SlogP: 3.67057	Reactive groups: 0

Topological Properties
Globularity: 0.0154391	Sterimol/B1: 2.6142	Sterimol/B2: 3.58938	Sterimol/B3: 4.02426
Sterimol/B4: 7.98862	Sterimol/L: 20.5626

Surface and Volume Properties
Accessible surface: 652.147	Positive charged surface: 349.972	Negative charged surface: 302.175	Volume: 369.75
Hydrophobic surface: 450.773	Hydrophilic surface: 201.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.