MMsINC Database Search


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MMsINC code: MMs03635073

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₅

SMILES:

Brc1cc(\C=N\NC(=O)c2cc(O)c(O)c(O)c2)c(OC)cc1

InChI:

InChI=1/C15H13BrN2O5/c1-23-13-3-2-10(16)4-9(13)7-17-18-15(22)8-5-11(19)14(21)12(20)6-8/h2-7,19-21H,1H3,(H,18,22)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.637 kcal/mol

Physical Properties
Molecular Weight: 381.182 g/mol	logS: -3.59307	SlogP: 2.3384	Reactive groups: 0

Topological Properties
Globularity: 0.00481599	Sterimol/B1: 2.21553	Sterimol/B2: 2.36101	Sterimol/B3: 2.38867
Sterimol/B4: 8.06604	Sterimol/L: 17.5095

Surface and Volume Properties
Accessible surface: 583.22	Positive charged surface: 328.855	Negative charged surface: 254.365	Volume: 299.25
Hydrophobic surface: 370.981	Hydrophilic surface: 212.239

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.