MMsINC Database Search


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MMsINC code: MMs00731347

Type: Neutral
Formula: C₁₈H₁₃BrN₂O₃

SMILES:

Brc1cc(OCC)c2OC(=O)C(=Cc2c1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13BrN2O3/c1-2-23-15-9-11(19)7-10-8-12(18(22)24-16(10)15)17-20-13-5-3-4-6-14(13)21-17/h3-9H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6894 kcal/mol

Physical Properties
Molecular Weight: 385.217 g/mol	logS: -6.26799	SlogP: 4.1837	Reactive groups: 0

Topological Properties
Globularity: 0.00650559	Sterimol/B1: 2.10834	Sterimol/B2: 2.43587	Sterimol/B3: 2.77583
Sterimol/B4: 8.65294	Sterimol/L: 17.9227

Surface and Volume Properties
Accessible surface: 586.976	Positive charged surface: 299.699	Negative charged surface: 287.277	Volume: 312.875
Hydrophobic surface: 472.794	Hydrophilic surface: 114.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.