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MMsINC code: MMs00088356

Type: Neutral
Formula: C₁₄H₈BrNO₃

SMILES:

Brc1ccc(cc1)-c1oc(cc1)\C=C(\C#N)/C(O)=O

InChI:

InChI=1/C14H8BrNO3/c15-11-3-1-9(2-4-11)13-6-5-12(19-13)7-10(8-16)14(17)18/h1-7H,(H,17,18)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5616 kcal/mol

Physical Properties
Molecular Weight: 318.126 g/mol	logS: -5.4842	SlogP: 3.70068	Reactive groups: 0

Topological Properties
Globularity: 0.0337967	Sterimol/B1: 2.3308	Sterimol/B2: 3.33005	Sterimol/B3: 3.3317
Sterimol/B4: 5.87077	Sterimol/L: 16.1001

Surface and Volume Properties
Accessible surface: 494.096	Positive charged surface: 206.786	Negative charged surface: 287.31	Volume: 250.75
Hydrophobic surface: 340.44	Hydrophilic surface: 153.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00088357
ASINEX-ZINC00189472