MMsINC Database Search


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MMsINC code: MMs00888443

Type: Neutral
Formula: C₁₆H₁₂BrNO₂

SMILES:

Brc1cc(c2N(Cc3ccccc3)C(=O)C(=O)c2c1)C

InChI:

InChI=1/C16H12BrNO2/c1-10-7-12(17)8-13-14(10)18(16(20)15(13)19)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0469 kcal/mol

Physical Properties
Molecular Weight: 330.181 g/mol	logS: -4.95349	SlogP: 3.75342	Reactive groups: 0

Topological Properties
Globularity: 0.149116	Sterimol/B1: 2.38178	Sterimol/B2: 2.77857	Sterimol/B3: 4.66711
Sterimol/B4: 7.47337	Sterimol/L: 14.2641

Surface and Volume Properties
Accessible surface: 490.894	Positive charged surface: 204.737	Negative charged surface: 286.158	Volume: 268.625
Hydrophobic surface: 396.53	Hydrophilic surface: 94.364

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.