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MMsINC code: MMs00180312

Type: Neutral
Formula: C₁₈H₁₆FN₄+

SMILES:

Fc1ccc(cc1)-c1n(C)c([nH+]c1)NCc1ccc(cc1)C#N

InChI:

InChI=1/C18H15FN4/c1-23-17(15-6-8-16(19)9-7-15)12-22-18(23)21-11-14-4-2-13(10-20)3-5-14/h2-9,12H,11H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8982 kcal/mol

Physical Properties
Molecular Weight: 307.352 g/mol	logS: -5.06591	SlogP: 3.75468	Reactive groups: 0

Topological Properties
Globularity: 0.0582697	Sterimol/B1: 2.35003	Sterimol/B2: 3.07768	Sterimol/B3: 4.4046
Sterimol/B4: 5.65148	Sterimol/L: 19.2424

Surface and Volume Properties
Accessible surface: 580.902	Positive charged surface: 365.837	Negative charged surface: 215.065	Volume: 300.875
Hydrophobic surface: 417.777	Hydrophilic surface: 163.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs00180313
ASINEX-ZINC00819105