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MMsINC code: MMs00075294

Type: Ionized
Formula: C₁₇H₁₉ClFN₄O+

SMILES:

Clc1ncccc1NC(=O)C[NH+]1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C17H18ClFN4O/c18-17-15(2-1-7-20-17)21-16(24)12-22-8-10-23(11-9-22)14-5-3-13(19)4-6-14/h1-7H,8-12H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.821 kcal/mol

Physical Properties
Molecular Weight: 349.817 g/mol	logS: -3.41345	SlogP: 1.2177	Reactive groups: 0

Topological Properties
Globularity: 0.0602948	Sterimol/B1: 2.5224	Sterimol/B2: 3.52275	Sterimol/B3: 5.17916
Sterimol/B4: 6.35103	Sterimol/L: 19.2325

Surface and Volume Properties
Accessible surface: 595.692	Positive charged surface: 363.928	Negative charged surface: 231.764	Volume: 321
Hydrophobic surface: 508.044	Hydrophilic surface: 87.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00075293
ASINEX-ZINC00102522