MMsINC Database Search


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MMsINC code: MMs03297709

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₆

SMILES:

Brc1cc(cc(OC)c1O)\C=N\NC(=O)c1cc(O)c(O)c(O)c1

InChI:

InChI=1/C15H13BrN2O6/c1-24-12-3-7(2-9(16)13(12)21)6-17-18-15(23)8-4-10(19)14(22)11(20)5-8/h2-6,19-22H,1H3,(H,18,23)/b17-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.954 kcal/mol

Physical Properties
Molecular Weight: 397.181 g/mol	logS: -3.23112	SlogP: 2.044	Reactive groups: 0

Topological Properties
Globularity: 0.00495157	Sterimol/B1: 2.11914	Sterimol/B2: 2.3656	Sterimol/B3: 2.38461
Sterimol/B4: 8.55034	Sterimol/L: 17.4285

Surface and Volume Properties
Accessible surface: 605.253	Positive charged surface: 348.149	Negative charged surface: 257.103	Volume: 305.25
Hydrophobic surface: 337.981	Hydrophilic surface: 267.272

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.