MMsINC Database Search


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MMsINC code: MMs02107827

Type: Tautomer
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ncc(cc1)-c1nc2c(n1Cc1ccccc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.001 kcal/mol

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

Topological Properties
Globularity: 0.157626	Sterimol/B1: 2.323	Sterimol/B2: 3.91911	Sterimol/B3: 5.5595
Sterimol/B4: 7.95291	Sterimol/L: 14.0311

Surface and Volume Properties
Accessible surface: 557.415	Positive charged surface: 264.591	Negative charged surface: 292.823	Volume: 316.25
Hydrophobic surface: 505.264	Hydrophilic surface: 52.151

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:

MMs02107826
KEYORGANICS-ZINC01403043