MMsINC Database Search


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MMsINC code: MMs03429388

Type: Neutral
Formula: C₂₀H₂₂ClN₇

SMILES:

Clc1ccc(cc1N=NN(Cc1ccccc1)C)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C20H22ClN7/c1-3-16-18(19(22)25-20(23)24-16)14-9-10-15(21)17(11-14)26-27-28(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,22,23,24,25)/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9811 kcal/mol

Physical Properties
Molecular Weight: 395.898 g/mol	logS: -5.92804	SlogP: 4.92087	Reactive groups: 0

Topological Properties
Globularity: 0.172728	Sterimol/B1: 2.55542	Sterimol/B2: 3.89339	Sterimol/B3: 7.48602
Sterimol/B4: 7.94733	Sterimol/L: 16.0424

Surface and Volume Properties
Accessible surface: 680.062	Positive charged surface: 432.141	Negative charged surface: 246.978	Volume: 377.875
Hydrophobic surface: 483.061	Hydrophilic surface: 197.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.