MMsINC Database Search


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MMsINC code: MMs01082243

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₄

SMILES:

Brc1cc(cc(OC)c1O)\C=N\NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H15BrN2O4/c1-22-12-5-3-4-11(8-12)16(21)19-18-9-10-6-13(17)15(20)14(7-10)23-2/h3-9,20H,1-2H3,(H,19,21)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.164 kcal/mol

Physical Properties
Molecular Weight: 379.21 g/mol	logS: -4.36735	SlogP: 2.9358	Reactive groups: 0

Topological Properties
Globularity: 0.0039131	Sterimol/B1: 2.38655	Sterimol/B2: 2.40562	Sterimol/B3: 4.92868
Sterimol/B4: 5.66941	Sterimol/L: 18.8355

Surface and Volume Properties
Accessible surface: 605.375	Positive charged surface: 363.245	Negative charged surface: 242.129	Volume: 311.125
Hydrophobic surface: 471.853	Hydrophilic surface: 133.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.