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MMsINC code: MMs00401145

Type: Ionized
Formula: C₂₀H₁₉ClN₅O+

SMILES:

Clc1ccc(-n2nc(c3C=C(C[NH2+]Cc4cccnc4)C(=O)Nc23)C)cc1

InChI:

InChI=1/C20H18ClN5O/c1-13-18-9-15(12-23-11-14-3-2-8-22-10-14)20(27)24-19(18)26(25-13)17-6-4-16(21)5-7-17/h2-10,23H,11-12H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7611 kcal/mol

Physical Properties
Molecular Weight: 380.859 g/mol	logS: -3.98994	SlogP: 2.59462	Reactive groups: 0

Topological Properties
Globularity: 0.0382345	Sterimol/B1: 2.05522	Sterimol/B2: 2.88496	Sterimol/B3: 4.03324
Sterimol/B4: 10.1812	Sterimol/L: 18.2381

Surface and Volume Properties
Accessible surface: 647.794	Positive charged surface: 379.12	Negative charged surface: 268.675	Volume: 355.875
Hydrophobic surface: 550.308	Hydrophilic surface: 97.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00401144
ASINEX-ZINC04905863