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MMsINC code: MMs00401847

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₄

SMILES:

Brc1ccc(nc1)NC1OC(=O)c2c1ccc(OC)c2OC

InChI:

InChI=1/C15H13BrN2O4/c1-20-10-5-4-9-12(13(10)21-2)15(19)22-14(9)18-11-6-3-8(16)7-17-11/h3-7,14H,1-2H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5058 kcal/mol

Physical Properties
Molecular Weight: 365.183 g/mol	logS: -3.60481	SlogP: 3.2379	Reactive groups: 0

Topological Properties
Globularity: 0.064868	Sterimol/B1: 2.06998	Sterimol/B2: 3.34767	Sterimol/B3: 3.86239
Sterimol/B4: 7.29761	Sterimol/L: 17.2507

Surface and Volume Properties
Accessible surface: 556.114	Positive charged surface: 333.582	Negative charged surface: 222.532	Volume: 288.5
Hydrophobic surface: 439.525	Hydrophilic surface: 116.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.