MMsINC Database Search


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MMsINC code: MMs03153770

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H15Cl2N3/c1-22-16(13-5-3-2-4-6-13)11-21-17(22)20-10-12-7-8-14(18)15(19)9-12/h2-9,11H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8571 kcal/mol

Physical Properties
Molecular Weight: 332.234 g/mol	logS: -5.91297	SlogP: 5.6316	Reactive groups: 0

Topological Properties
Globularity: 0.0468776	Sterimol/B1: 2.47165	Sterimol/B2: 3.96923	Sterimol/B3: 4.54361
Sterimol/B4: 5.8578	Sterimol/L: 18.5354

Surface and Volume Properties
Accessible surface: 567.54	Positive charged surface: 298.038	Negative charged surface: 269.501	Volume: 305.625
Hydrophobic surface: 528.269	Hydrophilic surface: 39.271

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.