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MMsINC code: MMs01005549

Type: Neutral
Formula: C₁₉H₁₉ClFN₄+

SMILES:

Clc1cc(ccc1)-c1c2n(nc1C)C[NH+](CN2)Cc1ccc(F)cc1

InChI:

InChI=1/C19H18ClFN4/c1-13-18(15-3-2-4-16(20)9-15)19-22-11-24(12-25(19)23-13)10-14-5-7-17(21)8-6-14/h2-9,22H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7938 kcal/mol

Physical Properties
Molecular Weight: 357.84 g/mol	logS: -4.79293	SlogP: 3.60942	Reactive groups: 0

Topological Properties
Globularity: 0.107158	Sterimol/B1: 2.55051	Sterimol/B2: 3.98586	Sterimol/B3: 4.75256
Sterimol/B4: 8.35207	Sterimol/L: 15.1455

Surface and Volume Properties
Accessible surface: 607.805	Positive charged surface: 338.832	Negative charged surface: 268.973	Volume: 331.875
Hydrophobic surface: 551.154	Hydrophilic surface: 56.651

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

MMs01005550
CHEMDIV-ZINC06737331