MMsINC Database Search


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MMsINC code: MMs00745619

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1OCCOc1c2ncccc2ccc1

InChI:

InChI=1/C17H13Cl2NO2/c18-13-6-2-7-14(19)17(13)22-11-10-21-15-8-1-4-12-5-3-9-20-16(12)15/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3725 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -5.3371	SlogP: 4.9994	Reactive groups: 0

Topological Properties
Globularity: 0.0231989	Sterimol/B1: 2.50687	Sterimol/B2: 3.25263	Sterimol/B3: 3.2775
Sterimol/B4: 7.38334	Sterimol/L: 16.1444

Surface and Volume Properties
Accessible surface: 557.625	Positive charged surface: 292.504	Negative charged surface: 259.586	Volume: 297.5
Hydrophobic surface: 537.715	Hydrophilic surface: 19.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.