MMsINC Database Search


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MMsINC code: MMs00296246

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H15BrN2O2/c19-13-7-3-1-6-11(13)16-17-12(9-15(21-16)18(22)23)10-5-2-4-8-14(10)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3137 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -4.6062	SlogP: 3.71417	Reactive groups: 0

Topological Properties
Globularity: 0.121378	Sterimol/B1: 3.25758	Sterimol/B2: 3.86839	Sterimol/B3: 5.3866
Sterimol/B4: 8.55207	Sterimol/L: 13.5251

Surface and Volume Properties
Accessible surface: 540.291	Positive charged surface: 264.883	Negative charged surface: 269.565	Volume: 304.25
Hydrophobic surface: 432.73	Hydrophilic surface: 107.561

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.