MMsINC Database Search


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MMsINC code: MMs01304483

Type: Neutral
Formula: C₂₁H₁₅FN₃+

SMILES:

Fc1cc2c([nH]c(c2-c2[nH+]c3c([nH]2)cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C21H14FN3/c22-14-10-11-16-15(12-14)19(20(23-16)13-6-2-1-3-7-13)21-24-17-8-4-5-9-18(17)25-21/h1-12,23H,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5563 kcal/mol

Physical Properties
Molecular Weight: 328.37 g/mol	logS: -7.44591	SlogP: 4.9364	Reactive groups: 0

Topological Properties
Globularity: 0.0757913	Sterimol/B1: 2.38232	Sterimol/B2: 3.25056	Sterimol/B3: 3.40565
Sterimol/B4: 10.2646	Sterimol/L: 14.6128

Surface and Volume Properties
Accessible surface: 566.55	Positive charged surface: 312.681	Negative charged surface: 248.48	Volume: 313.125
Hydrophobic surface: 504.285	Hydrophilic surface: 62.265

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: 0

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Ions/Tautomers related molecules

MMs01304484
ENAMINE-ZINC03201431