MMsINC Database Search


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MMsINC code: MMs02949946

Type: Neutral
Formula: C₁₅H₁₇BrN₂O₅

SMILES:

Brc1cc(C2NC(=O)NC(=C)C2C(OC)=O)c(OC)c(OC)c1

InChI:

InChI=1/C15H17BrN2O5/c1-7-11(14(19)23-4)12(18-15(20)17-7)9-5-8(16)6-10(21-2)13(9)22-3/h5-6,11-12H,1H2,2-4H3,(H2,17,18,20)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.959 kcal/mol

Physical Properties
Molecular Weight: 385.214 g/mol	logS: -3.43865	SlogP: 2.2186	Reactive groups: 1

Topological Properties
Globularity: 0.165641	Sterimol/B1: 3.33065	Sterimol/B2: 4.55955	Sterimol/B3: 5.06633
Sterimol/B4: 6.67342	Sterimol/L: 14.3318

Surface and Volume Properties
Accessible surface: 573.656	Positive charged surface: 365.926	Negative charged surface: 207.731	Volume: 308.25
Hydrophobic surface: 420.955	Hydrophilic surface: 152.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.