MMsINC Database Search


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MMsINC code: MMs00618904

Type: Tautomer
Formula: C₁₅H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)\C=C/Nc1nccc(c1)C

InChI:

InChI=1/C15H13BrN2O/c1-11-6-8-17-15(10-11)18-9-7-14(19)12-2-4-13(16)5-3-12/h2-10H,1H3,(H,17,18)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6242 kcal/mol

Physical Properties
Molecular Weight: 317.186 g/mol	logS: -4.17059	SlogP: 3.96102	Reactive groups: 1

Topological Properties
Globularity: 0.0049871	Sterimol/B1: 2.36746	Sterimol/B2: 2.53581	Sterimol/B3: 2.54658
Sterimol/B4: 6.01849	Sterimol/L: 17.9126

Surface and Volume Properties
Accessible surface: 528.609	Positive charged surface: 250.845	Negative charged surface: 277.764	Volume: 268
Hydrophobic surface: 465.907	Hydrophilic surface: 62.702

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

search links for this molecule:

Parent related molecule:

MMs00618903
CHEMBRIDGE-ZINC00451418