MMsINC Database Search


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MMsINC code: MMs03154330

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C18H17Cl2N3O/c1-23-17(12-5-3-6-13(9-12)24-2)11-22-18(23)21-10-14-15(19)7-4-8-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5136 kcal/mol

Physical Properties
Molecular Weight: 362.26 g/mol	logS: -5.96335	SlogP: 5.6402	Reactive groups: 0

Topological Properties
Globularity: 0.0414994	Sterimol/B1: 3.44186	Sterimol/B2: 4.17651	Sterimol/B3: 5.16603
Sterimol/B4: 5.93578	Sterimol/L: 17.7134

Surface and Volume Properties
Accessible surface: 600.882	Positive charged surface: 347.881	Negative charged surface: 253.001	Volume: 329
Hydrophobic surface: 556.693	Hydrophilic surface: 44.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.