MMsINC Database Search


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MMsINC code: MMs01878591

Type: Neutral
Formula: C₂₂H₁₇ClN₄O

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)N\N=C\c2ccccc2OC)cc1

InChI:

InChI=1/C22H17ClN4O/c1-28-20-10-6-5-9-16(20)14-24-27-22-25-19-12-11-17(23)13-18(19)21(26-22)15-7-3-2-4-8-15/h2-14H,1H3,(H,25,26,27)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.31 kcal/mol

Physical Properties
Molecular Weight: 388.858 g/mol	logS: -7.53804	SlogP: 5.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0136625	Sterimol/B1: 2.75319	Sterimol/B2: 3.07169	Sterimol/B3: 4.16146
Sterimol/B4: 7.19183	Sterimol/L: 18.5643

Surface and Volume Properties
Accessible surface: 650.512	Positive charged surface: 362.742	Negative charged surface: 279.518	Volume: 360.5
Hydrophobic surface: 560.942	Hydrophilic surface: 89.57

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.