MMsINC Database Search


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MMsINC code: MMs03153857

Type: Neutral
Formula: C₁₇H₁₅BrClN₃

SMILES:

Brc1ccc(cc1)CNc1ncc(n1C)-c1ccc(Cl)cc1

InChI:

InChI=1/C17H15BrClN3/c1-22-16(13-4-8-15(19)9-5-13)11-21-17(22)20-10-12-2-6-14(18)7-3-12/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)=53.3324 kcal/mol

Physical Properties
Molecular Weight: 376.685 g/mol	logS: -6.26907	SlogP: 5.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0420261	Sterimol/B1: 2.46114	Sterimol/B2: 3.44773	Sterimol/B3: 3.93878
Sterimol/B4: 5.85782	Sterimol/L: 19.9764

Surface and Volume Properties
Accessible surface: 585.772	Positive charged surface: 287.22	Negative charged surface: 298.551	Volume: 314.75
Hydrophobic surface: 545.926	Hydrophilic surface: 39.846

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.