MMsINC Database Search


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MMsINC code: MMs03153916

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃

SMILES:

Clc1c(cccc1Cl)CNc1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C18H17Cl2N3/c1-12-6-8-13(9-7-12)16-11-22-18(23(16)2)21-10-14-4-3-5-15(19)17(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)=62.0741 kcal/mol

Physical Properties
Molecular Weight: 346.261 g/mol	logS: -6.38689	SlogP: 5.94002	Reactive groups: 0

Topological Properties
Globularity: 0.0415932	Sterimol/B1: 2.99799	Sterimol/B2: 3.5872	Sterimol/B3: 4.65928
Sterimol/B4: 5.17553	Sterimol/L: 18.4025

Surface and Volume Properties
Accessible surface: 590.294	Positive charged surface: 324.514	Negative charged surface: 265.78	Volume: 320.875
Hydrophobic surface: 552.663	Hydrophilic surface: 37.631

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