MMsINC Database Search


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MMsINC code: MMs00679413

Type: Neutral
Formula: C₁₉H₁₅ClN₄O

SMILES:

Clc1ccccc1Nc1nc(NCc2occc2)c2c(n1)cccc2

InChI:

InChI=1/C19H15ClN4O/c20-15-8-2-4-10-17(15)23-19-22-16-9-3-1-7-14(16)18(24-19)21-12-13-6-5-11-25-13/h1-11H,12H2,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1876 kcal/mol

Physical Properties
Molecular Weight: 350.809 g/mol	logS: -6.71796	SlogP: 5.4983	Reactive groups: 0

Topological Properties
Globularity: 0.0333465	Sterimol/B1: 2.66428	Sterimol/B2: 3.13133	Sterimol/B3: 3.47535
Sterimol/B4: 9.67302	Sterimol/L: 17.6074

Surface and Volume Properties
Accessible surface: 609.795	Positive charged surface: 304.306	Negative charged surface: 300.082	Volume: 321
Hydrophobic surface: 536.772	Hydrophilic surface: 73.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.