MMsINC Database Search


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MMsINC code: MMs00523364

Type: Neutral
Formula: C₁₅H₁₅FN₃+

SMILES:

Fc1cc(NCc2[nH+]c3n(c2)C=CC=C3C)ccc1

InChI:

InChI=1/C15H14FN3/c1-11-4-3-7-19-10-14(18-15(11)19)9-17-13-6-2-5-12(16)8-13/h2-8,10,17H,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2296 kcal/mol

Physical Properties
Molecular Weight: 256.304 g/mol	logS: -2.62054	SlogP: 3.2074	Reactive groups: 0

Topological Properties
Globularity: 0.0495725	Sterimol/B1: 2.11984	Sterimol/B2: 2.49605	Sterimol/B3: 3.93824
Sterimol/B4: 6.82971	Sterimol/L: 15.8196

Surface and Volume Properties
Accessible surface: 504.604	Positive charged surface: 335.882	Negative charged surface: 168.723	Volume: 252.875
Hydrophobic surface: 425.766	Hydrophilic surface: 78.838

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

MMs00523365
CHEMBLOCK-ZINC01430246