MMsINC Database Search


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MMsINC code: MMs03726723

Type: Neutral
Formula: C₁₄H₁₃BrClNO

SMILES:

Brc1cc2c(nc(C)c(C\C=C(\Cl)/C)c2O)cc1

InChI:

InChI=1/C14H13BrClNO/c1-8(16)3-5-11-9(2)17-13-6-4-10(15)7-12(13)14(11)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4033 kcal/mol

Physical Properties
Molecular Weight: 326.621 g/mol	logS: -4.39429	SlogP: 4.80529	Reactive groups: 0

Topological Properties
Globularity: 0.0659024	Sterimol/B1: 2.2226	Sterimol/B2: 2.55458	Sterimol/B3: 4.69492
Sterimol/B4: 8.20602	Sterimol/L: 13.6398

Surface and Volume Properties
Accessible surface: 494.287	Positive charged surface: 212.102	Negative charged surface: 277.038	Volume: 264.875
Hydrophobic surface: 444.202	Hydrophilic surface: 50.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.