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MMsINC code: MMs00545096

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C18H15BrN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0977 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -4.73651	SlogP: 3.35607	Reactive groups: 0

Topological Properties
Globularity: 0.152712	Sterimol/B1: 2.79522	Sterimol/B2: 4.49926	Sterimol/B3: 5.27037
Sterimol/B4: 7.11117	Sterimol/L: 15.8388

Surface and Volume Properties
Accessible surface: 589.126	Positive charged surface: 268.055	Negative charged surface: 317.177	Volume: 321.25
Hydrophobic surface: 434.494	Hydrophilic surface: 154.632

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00545097
CHEMBLOCK-ZINC04171961