MMsINC Database Search


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MMsINC code: MMs03109893

Type: Neutral
Formula: C₂₀H₁₆ClN₅

SMILES:

Clc1ccccc1-c1nc(NCc2ncc(nc2)C)c2c(n1)cccc2

InChI:

InChI=1/C20H16ClN5/c1-13-10-23-14(11-22-13)12-24-19-16-7-3-5-9-18(16)25-20(26-19)15-6-2-4-8-17(15)21/h2-11H,12H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.449 kcal/mol

Physical Properties
Molecular Weight: 361.836 g/mol	logS: -5.38002	SlogP: 4.92712	Reactive groups: 0

Topological Properties
Globularity: 0.0254642	Sterimol/B1: 3.5412	Sterimol/B2: 3.61552	Sterimol/B3: 5.1162
Sterimol/B4: 8.05062	Sterimol/L: 17.4041

Surface and Volume Properties
Accessible surface: 603.288	Positive charged surface: 364.126	Negative charged surface: 229.048	Volume: 336.875
Hydrophobic surface: 537.373	Hydrophilic surface: 65.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.