MMsINC Database Search


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MMsINC code: MMs01295741

Type: Ionized
Formula: C₁₆H₁₂BrN₂O₂-

SMILES:

Br\C(=C\c1ccccc1)\C=N/Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H13BrN2O2/c17-14(10-12-4-2-1-3-5-12)11-18-19-15-8-6-13(7-9-15)16(20)21/h1-11,19H,(H,20,21)/p-1/b14-10+,18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3011 kcal/mol

Physical Properties
Molecular Weight: 344.188 g/mol	logS: -4.90166	SlogP: 2.9927	Reactive groups: 0

Topological Properties
Globularity: 0.0627404	Sterimol/B1: 2.49365	Sterimol/B2: 2.86602	Sterimol/B3: 3.93001
Sterimol/B4: 8.37444	Sterimol/L: 16.2018

Surface and Volume Properties
Accessible surface: 546.947	Positive charged surface: 234.389	Negative charged surface: 312.557	Volume: 290
Hydrophobic surface: 435.691	Hydrophilic surface: 111.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01295740
ENAMINE-ZINC03175809