MMsINC Database Search


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MMsINC code: MMs03551368

Type: Neutral
Formula: C₂₀H₁₄FN₄O+

SMILES:

Fc1ccc(NC(=O)c2c[n+]3c([nH]c4c3cccc4)c(C#N)c2C)cc1

InChI:

InChI=1/C20H13FN4O/c1-12-15(10-22)19-24-17-4-2-3-5-18(17)25(19)11-16(12)20(26)23-14-8-6-13(21)7-9-14/h2-9,11H,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.361 kcal/mol

Physical Properties
Molecular Weight: 345.357 g/mol	logS: -6.4882	SlogP: 3.4781	Reactive groups: 0

Topological Properties
Globularity: 0.0108983	Sterimol/B1: 2.45927	Sterimol/B2: 2.83225	Sterimol/B3: 3.22791
Sterimol/B4: 8.99415	Sterimol/L: 16.9373

Surface and Volume Properties
Accessible surface: 576.104	Positive charged surface: 316.775	Negative charged surface: 259.328	Volume: 316
Hydrophobic surface: 424.428	Hydrophilic surface: 151.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.