MMsINC Database Search


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MMsINC code: MMs00574202

Type: Tautomer
Formula: C₁₄H₁₃FN₃+

SMILES:

Fc1ccccc1-c1c(C)c([nH+]c(N)c1C#N)C

InChI:

InChI=1/C14H12FN3/c1-8-9(2)18-14(17)11(7-16)13(8)10-5-3-4-6-12(10)15/h3-6H,1-2H3,(H2,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4268 kcal/mol

Physical Properties
Molecular Weight: 242.277 g/mol	logS: -3.68064	SlogP: 2.37752	Reactive groups: 0

Topological Properties
Globularity: 0.121681	Sterimol/B1: 2.23524	Sterimol/B2: 3.70975	Sterimol/B3: 3.73511
Sterimol/B4: 7.94216	Sterimol/L: 12.549

Surface and Volume Properties
Accessible surface: 452.309	Positive charged surface: 268.971	Negative charged surface: 183.056	Volume: 236
Hydrophobic surface: 305.915	Hydrophilic surface: 146.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00574201
CHEMBLOCK-ZINC04726883