MMsINC Database Search


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MMsINC code: MMs00699184

Type: Neutral
Formula: C₁₅H₁₀BrNO₂

SMILES:

Brc1cc2c(N(Cc3ccccc3)C(=O)C2=O)cc1

InChI:

InChI=1/C15H10BrNO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7508 kcal/mol

Physical Properties
Molecular Weight: 316.154 g/mol	logS: -4.79302	SlogP: 3.445	Reactive groups: 0

Topological Properties
Globularity: 0.127492	Sterimol/B1: 2.18727	Sterimol/B2: 3.37187	Sterimol/B3: 4.75864
Sterimol/B4: 5.92479	Sterimol/L: 13.5817

Surface and Volume Properties
Accessible surface: 476.029	Positive charged surface: 196.002	Negative charged surface: 280.027	Volume: 255.125
Hydrophobic surface: 380.304	Hydrophilic surface: 95.725

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.