MMsINC Database Search


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MMsINC code: MMs01868910

Type: Neutral
Formula: C₁₉H₁₈ClN₄O₂+

SMILES:

Clc1ccc2[n+](c1)c(NCC(OCC)=O)c([nH]2)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17ClN4O2/c1-2-26-17(25)10-22-19-18(23-16-8-7-12(20)11-24(16)19)14-9-21-15-6-4-3-5-13(14)15/h3-9,11,21-22H,2,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.571 kcal/mol

Physical Properties
Molecular Weight: 369.832 g/mol	logS: -5.84537	SlogP: 3.5301	Reactive groups: 1

Topological Properties
Globularity: 0.0975666	Sterimol/B1: 2.94102	Sterimol/B2: 3.86519	Sterimol/B3: 4.40892
Sterimol/B4: 10.0788	Sterimol/L: 14.6351

Surface and Volume Properties
Accessible surface: 637.781	Positive charged surface: 366.856	Negative charged surface: 266.625	Volume: 337.25
Hydrophobic surface: 464.287	Hydrophilic surface: 173.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.