MMsINC Database Search


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MMsINC code: MMs02697597

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(NC(=O)c2cc(OCC)ccc2)ccc1

InChI:

InChI=1/C15H14BrNO2/c1-2-19-14-8-3-5-11(9-14)15(18)17-13-7-4-6-12(16)10-13/h3-10H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4112 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.82285	SlogP: 4.1001	Reactive groups: 0

Topological Properties
Globularity: 0.0164607	Sterimol/B1: 2.49573	Sterimol/B2: 3.5156	Sterimol/B3: 4.1198
Sterimol/B4: 6.06126	Sterimol/L: 17.0806

Surface and Volume Properties
Accessible surface: 532.56	Positive charged surface: 267.011	Negative charged surface: 265.549	Volume: 271
Hydrophobic surface: 464.051	Hydrophilic surface: 68.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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.