MMsINC Database Search


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MMsINC code: MMs02636545

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

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

InChI:

InChI=1/C17H12BrNO2/c1-11-4-2-3-5-13(11)10-15-17(20)21-16(19-15)12-6-8-14(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)=84.7643 kcal/mol

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

Topological Properties
Globularity: 0.0245678	Sterimol/B1: 2.13837	Sterimol/B2: 2.29478	Sterimol/B3: 3.46365
Sterimol/B4: 6.60455	Sterimol/L: 17.6779

Surface and Volume Properties
Accessible surface: 537.076	Positive charged surface: 247.645	Negative charged surface: 289.431	Volume: 283.875
Hydrophobic surface: 470.809	Hydrophilic surface: 66.267

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.