MMsINC Database Search


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MMsINC code: MMs03884938

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N(C)C)-c2ccccc2)ccc1

InChI:

InChI=1/C20H17ClN4/c1-24(2)19-18-17(14-7-4-3-5-8-14)12-25(20(18)23-13-22-19)16-10-6-9-15(21)11-16/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.096 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -6.93191	SlogP: 4.8069	Reactive groups: 0

Topological Properties
Globularity: 0.095434	Sterimol/B1: 2.42877	Sterimol/B2: 3.542	Sterimol/B3: 5.0684
Sterimol/B4: 7.77559	Sterimol/L: 14.8448

Surface and Volume Properties
Accessible surface: 590.235	Positive charged surface: 360.262	Negative charged surface: 226.61	Volume: 333.875
Hydrophobic surface: 535.184	Hydrophilic surface: 55.051

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.