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MMsINC code: MMs01338821

Type: Neutral
Formula: C₂₀H₁₄F₂N₃+

SMILES:

Fc1cccc(F)c1\C=N\c1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C20H13F2N3/c21-16-4-3-5-17(22)15(16)12-23-14-10-8-13(9-11-14)20-24-18-6-1-2-7-19(18)25-20/h1-12H,(H,24,25)/p+1/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9516 kcal/mol

Physical Properties
Molecular Weight: 334.349 g/mol	logS: -6.98055	SlogP: 4.6778	Reactive groups: 0

Topological Properties
Globularity: 0.0296641	Sterimol/B1: 3.2183	Sterimol/B2: 3.38178	Sterimol/B3: 3.49261
Sterimol/B4: 4.77328	Sterimol/L: 20.1549

Surface and Volume Properties
Accessible surface: 591.576	Positive charged surface: 335.353	Negative charged surface: 256.223	Volume: 309.5
Hydrophobic surface: 512.687	Hydrophilic surface: 78.889

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

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Ions/Tautomers related molecules

MMs01338822
ENAMINE-ZINC03264595