MMsINC Database Search


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MMsINC code: MMs03883873

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3NCC)-c2ccccc2)cc1

InChI:

InChI=1/C20H17ClN4/c1-2-22-19-18-17(14-6-4-3-5-7-14)12-25(20(18)24-13-23-19)16-10-8-15(21)9-11-16/h3-13H,2H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6506 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -7.12817	SlogP: 5.1727	Reactive groups: 0

Topological Properties
Globularity: 0.0561114	Sterimol/B1: 3.17189	Sterimol/B2: 3.22484	Sterimol/B3: 3.97174
Sterimol/B4: 7.58366	Sterimol/L: 16.998

Surface and Volume Properties
Accessible surface: 592.975	Positive charged surface: 338.999	Negative charged surface: 248.543	Volume: 332.375
Hydrophobic surface: 500.297	Hydrophilic surface: 92.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.