MMsINC Database Search


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MMsINC code: MMs01292487

Type: Neutral
Formula: C₂₃H₁₄FN₆O+

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccc[n+](c1)C1=Nc2c(NC1=C(C#N)C#N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.495 kcal/mol

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

Topological Properties
Globularity: 0.0658084	Sterimol/B1: 2.31849	Sterimol/B2: 5.17603	Sterimol/B3: 6.26358
Sterimol/B4: 6.32574	Sterimol/L: 18.9495

Surface and Volume Properties
Accessible surface: 652.244	Positive charged surface: 344.968	Negative charged surface: 307.276	Volume: 368.5
Hydrophobic surface: 455.381	Hydrophilic surface: 196.863

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