MMsINC Database Search


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MMsINC code: MMs00360395

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)\C=C/1\N=C(OC\1=O)c1ccccc1C

InChI:

InChI=1/C17H12BrNO2/c1-11-4-2-3-5-14(11)16-19-15(17(20)21-16)10-12-6-8-13(18)9-7-12/h2-10H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2091 kcal/mol

Physical Properties
Molecular Weight: 342.192 g/mol	logS: -6.62132	SlogP: 4.10202	Reactive groups: 0

Topological Properties
Globularity: 0.00899401	Sterimol/B1: 2.07332	Sterimol/B2: 2.7539	Sterimol/B3: 3.99572
Sterimol/B4: 7.60758	Sterimol/L: 14.8241

Surface and Volume Properties
Accessible surface: 515.653	Positive charged surface: 225.662	Negative charged surface: 289.991	Volume: 283.625
Hydrophobic surface: 438.924	Hydrophilic surface: 76.729

Pharmacophoric Properties
Hydrogen bond donors: 0	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.