MMsINC Database Search


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MMsINC code: MMs00185124

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₄

SMILES:

Brc1ccc(nc1)NC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C15H15BrN2O4/c1-20-11-6-9(7-12(21-2)14(11)22-3)15(19)18-13-5-4-10(16)8-17-13/h4-8H,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8655 kcal/mol

Physical Properties
Molecular Weight: 367.199 g/mol	logS: -3.64952	SlogP: 3.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0214142	Sterimol/B1: 2.19032	Sterimol/B2: 2.468	Sterimol/B3: 3.17003
Sterimol/B4: 9.47227	Sterimol/L: 17.5809

Surface and Volume Properties
Accessible surface: 574.265	Positive charged surface: 383.998	Negative charged surface: 190.267	Volume: 295.625
Hydrophobic surface: 499.815	Hydrophilic surface: 74.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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.