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MMsINC code: MMs00773904

Type: Neutral
Formula: C₁₇H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(=O)\C=C(\NCc1ccccc1)/C

InChI:

InChI=1/C17H16BrNO/c1-13(19-12-14-5-3-2-4-6-14)11-17(20)15-7-9-16(18)10-8-15/h2-11,19H,12H2,1H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8594 kcal/mol

Physical Properties
Molecular Weight: 330.225 g/mol	logS: -4.89375	SlogP: 4.5918	Reactive groups: 1

Topological Properties
Globularity: 0.0547965	Sterimol/B1: 2.00065	Sterimol/B2: 3.56758	Sterimol/B3: 3.69956
Sterimol/B4: 8.04514	Sterimol/L: 16.7443

Surface and Volume Properties
Accessible surface: 552.488	Positive charged surface: 259.673	Negative charged surface: 292.815	Volume: 293.625
Hydrophobic surface: 520.785	Hydrophilic surface: 31.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00773905
CHEMBRIDGE-ZINC04638431