MMsINC Database Search


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MMsINC code: MMs03109995

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1ncnc(NCc2ccc(OC)cc2OC)c1

InChI:

InChI=1/C19H18ClN3O2/c1-24-14-8-7-13(18(9-14)25-2)11-21-19-10-17(22-12-23-19)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9736 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -5.39359	SlogP: 4.6927	Reactive groups: 0

Topological Properties
Globularity: 0.105657	Sterimol/B1: 2.26467	Sterimol/B2: 4.30681	Sterimol/B3: 5.96046
Sterimol/B4: 7.35014	Sterimol/L: 18.3548

Surface and Volume Properties
Accessible surface: 620.829	Positive charged surface: 409.92	Negative charged surface: 207.598	Volume: 334.625
Hydrophobic surface: 523.396	Hydrophilic surface: 97.433

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.