MMsINC Database Search


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MMsINC code: MMs03778811

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₄

SMILES:

Brc1cc(O)c(cc1)C(=O)N\N=C\c1c(C)c(C)c(O)c(C)c1O

InChI:

InChI=1/C17H17BrN2O4/c1-8-9(2)15(22)10(3)16(23)13(8)7-19-20-17(24)12-5-4-11(18)6-14(12)21/h4-7,21-23H,1-3H3,(H,20,24)/b19-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.101 kcal/mol

Physical Properties
Molecular Weight: 393.237 g/mol	logS: -4.33755	SlogP: 3.25506	Reactive groups: 0

Topological Properties
Globularity: 0.008405	Sterimol/B1: 2.00392	Sterimol/B2: 2.49164	Sterimol/B3: 2.49804
Sterimol/B4: 7.67585	Sterimol/L: 18.5241

Surface and Volume Properties
Accessible surface: 601.258	Positive charged surface: 332.421	Negative charged surface: 268.837	Volume: 322.375
Hydrophobic surface: 437.018	Hydrophilic surface: 164.24

Pharmacophoric Properties
Hydrogen bond donors: 4	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.