MMsINC Database Search


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MMsINC code: MMs02096348

Type: Tautomer
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ncccc1-c1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6317 kcal/mol

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

Topological Properties
Globularity: 0.189149	Sterimol/B1: 2.38251	Sterimol/B2: 4.08395	Sterimol/B3: 4.78484
Sterimol/B4: 9.98353	Sterimol/L: 13.2511

Surface and Volume Properties
Accessible surface: 554.607	Positive charged surface: 296.62	Negative charged surface: 257.987	Volume: 321.625
Hydrophobic surface: 512.135	Hydrophilic surface: 42.472

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:

MMs02096347
KEYORGANICS-ZINC01386024