MMsINC Database Search


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MMsINC code: MMs00619330

Type: Neutral
Formula: C₁₃H₇BrClNO

SMILES:

Brc1ccc(cc1)-c1oc2c(n1)cc(Cl)cc2

InChI:

InChI=1/C13H7BrClNO/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7832 kcal/mol

Physical Properties
Molecular Weight: 308.562 g/mol	logS: -6.52523	SlogP: 4.9107	Reactive groups: 0

Topological Properties
Globularity: 1.1829e-07	Sterimol/B1: 2.16396	Sterimol/B2: 2.16804	Sterimol/B3: 2.80824
Sterimol/B4: 5.10691	Sterimol/L: 16.3223

Surface and Volume Properties
Accessible surface: 467.542	Positive charged surface: 171.984	Negative charged surface: 295.558	Volume: 237.5
Hydrophobic surface: 429.095	Hydrophilic surface: 38.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.