MMsINC Database Search


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MMsINC code: MMs01967107

Type: Neutral
Formula: C₁₅H₁₁BrN₂O₂

SMILES:

Brc1cc2c(N(C)C(=O)N(C2=O)c2ccccc2)cc1

InChI:

InChI=1/C15H11BrN2O2/c1-17-13-8-7-10(16)9-12(13)14(19)18(15(17)20)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9651 kcal/mol

Physical Properties
Molecular Weight: 331.169 g/mol	logS: -4.64017	SlogP: 3.6657	Reactive groups: 0

Topological Properties
Globularity: 0.0817816	Sterimol/B1: 2.15222	Sterimol/B2: 3.62262	Sterimol/B3: 3.6233
Sterimol/B4: 8.32864	Sterimol/L: 14.4674

Surface and Volume Properties
Accessible surface: 497.651	Positive charged surface: 242.208	Negative charged surface: 255.443	Volume: 267.625
Hydrophobic surface: 440.18	Hydrophilic surface: 57.471

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.