MMsINC Database Search


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MMsINC code: MMs00623020

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂

SMILES:

Brc1ccc(cc1)\C=C\C(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C16H13BrN2O2/c17-13-6-1-11(2-7-13)3-10-15(20)19-14-8-4-12(5-9-14)16(18)21/h1-10H,(H2,18,21)(H,19,20)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4342 kcal/mol

Physical Properties
Molecular Weight: 345.196 g/mol	logS: -5.2032	SlogP: 3.1999	Reactive groups: 0

Topological Properties
Globularity: 0.00873727	Sterimol/B1: 2.097	Sterimol/B2: 2.48527	Sterimol/B3: 3.06899
Sterimol/B4: 5.12167	Sterimol/L: 20.0343

Surface and Volume Properties
Accessible surface: 559.599	Positive charged surface: 250.13	Negative charged surface: 309.469	Volume: 286.5
Hydrophobic surface: 411.006	Hydrophilic surface: 148.593

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: no related molecules available.