MMsINC Database Search


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MMsINC code: MMs03351529

Type: Neutral
Formula: C₂₂H₂₀FN₆+

SMILES:

Fc1ccc(-[n+]2[nH]c(c3c2nc(N)c(C#N)c3-c2ccc(N(C)C)cc2)C)cc1

InChI:

InChI=1/C22H19FN6/c1-13-19-20(14-4-8-16(9-5-14)28(2)3)18(12-24)21(25)26-22(19)29(27-13)17-10-6-15(23)7-11-17/h4-11H,1-3H3,(H2,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.944 kcal/mol

Physical Properties
Molecular Weight: 387.442 g/mol	logS: -6.68523	SlogP: 3.474	Reactive groups: 0

Topological Properties
Globularity: 0.0540524	Sterimol/B1: 2.4065	Sterimol/B2: 3.47252	Sterimol/B3: 3.51668
Sterimol/B4: 8.46367	Sterimol/L: 18.7371

Surface and Volume Properties
Accessible surface: 644.657	Positive charged surface: 418.108	Negative charged surface: 220.482	Volume: 372.625
Hydrophobic surface: 479.258	Hydrophilic surface: 165.399

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