MMsINC Database Search


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MMsINC code: MMs02610484

Type: Neutral
Formula: C₂₂H₁₉ClN₆

SMILES:

Clc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCc2ncc(nc2)C)c1)C

InChI:

InChI=1/C22H19ClN6/c1-14-9-26-20(12-25-14)13-27-22-8-21(28-15(2)29-22)18-7-17(10-24-11-18)16-3-5-19(23)6-4-16/h3-12H,13H2,1-2H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.289 kcal/mol

Physical Properties
Molecular Weight: 402.889 g/mol	logS: -4.40339	SlogP: 5.14434	Reactive groups: 0

Topological Properties
Globularity: 0.0136641	Sterimol/B1: 3.5506	Sterimol/B2: 3.61124	Sterimol/B3: 3.95346
Sterimol/B4: 7.07563	Sterimol/L: 22.9809

Surface and Volume Properties
Accessible surface: 699.879	Positive charged surface: 424.854	Negative charged surface: 259.128	Volume: 380.75
Hydrophobic surface: 591.952	Hydrophilic surface: 107.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.