MMsINC Database Search


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MMsINC code: MMs01238015

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₅

SMILES:

Brc1cc(cc(OC)c1O)\C=N\NC(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C16H13BrN2O5/c1-22-14-5-9(4-11(17)15(14)20)7-18-19-16(21)10-2-3-12-13(6-10)24-8-23-12/h2-7,20H,8H2,1H3,(H,19,21)/b18-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.027 kcal/mol

Physical Properties
Molecular Weight: 393.193 g/mol	logS: -4.27207	SlogP: 2.6559	Reactive groups: 0

Topological Properties
Globularity: 0.00463019	Sterimol/B1: 2.0317	Sterimol/B2: 2.39075	Sterimol/B3: 2.7015
Sterimol/B4: 8.50591	Sterimol/L: 18.7164

Surface and Volume Properties
Accessible surface: 604.81	Positive charged surface: 353.888	Negative charged surface: 250.922	Volume: 306.75
Hydrophobic surface: 423.849	Hydrophilic surface: 180.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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.