MMsINC Database Search


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MMsINC code: MMs00617452

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)\C=C/1\Nc2c(NC\1=O)cccc2

InChI:

InChI=1/C16H11BrN2O2/c17-11-5-3-4-10(8-11)15(20)9-14-16(21)19-13-7-2-1-6-12(13)18-14/h1-9,18H,(H,19,21)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2483 kcal/mol

Physical Properties
Molecular Weight: 343.18 g/mol	logS: -5.29328	SlogP: 3.5799	Reactive groups: 1

Topological Properties
Globularity: 0.0193151	Sterimol/B1: 2.45719	Sterimol/B2: 2.61527	Sterimol/B3: 3.17084
Sterimol/B4: 6.71846	Sterimol/L: 15.8428

Surface and Volume Properties
Accessible surface: 522.62	Positive charged surface: 229.381	Negative charged surface: 293.239	Volume: 277.125
Hydrophobic surface: 414.261	Hydrophilic surface: 108.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00617453
CHEMBRIDGE-ZINC00445956