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MMsINC code: MMs02096352

Type: Tautomer
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ncccc1-c1nc2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C20H16ClN3/c1-14-7-2-3-8-15(14)13-24-18-11-5-4-10-17(18)23-20(24)16-9-6-12-22-19(16)21/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4301 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -6.41348	SlogP: 5.37482	Reactive groups: 0

Topological Properties
Globularity: 0.175505	Sterimol/B1: 2.90578	Sterimol/B2: 3.526	Sterimol/B3: 5.47905
Sterimol/B4: 7.53953	Sterimol/L: 13.6831

Surface and Volume Properties
Accessible surface: 534.587	Positive charged surface: 282.677	Negative charged surface: 251.91	Volume: 316
Hydrophobic surface: 490.202	Hydrophilic surface: 44.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02096351
KEYORGANICS-ZINC01386029