MMsINC Database Search


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MMsINC code: MMs00946125

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC=N2)c1Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H17ClN4O2/c1-26-16-9-8-15(12-17(16)27-2)23-19-18(13-4-6-14(21)7-5-13)24-20-22-10-3-11-25(19)20/h3-12,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.43 kcal/mol

Physical Properties
Molecular Weight: 380.835 g/mol	logS: -6.22491	SlogP: 5.1509	Reactive groups: 0

Topological Properties
Globularity: 0.235615	Sterimol/B1: 2.16691	Sterimol/B2: 6.94173	Sterimol/B3: 7.24885
Sterimol/B4: 7.84354	Sterimol/L: 14.1113

Surface and Volume Properties
Accessible surface: 624.315	Positive charged surface: 392.646	Negative charged surface: 231.669	Volume: 347.875
Hydrophobic surface: 520.859	Hydrophilic surface: 103.456

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.