MMsINC Database Search


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MMsINC code: MMs02788439

Type: Neutral
Formula: C₁₄H₁₃BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)COc1ccccc1C

InChI:

InChI=1/C14H13BrN2O2/c1-10-4-2-3-5-12(10)19-9-14(18)17-13-7-6-11(15)8-16-13/h2-8H,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0172 kcal/mol

Physical Properties
Molecular Weight: 321.174 g/mol	logS: -3.73567	SlogP: 3.17002	Reactive groups: 0

Topological Properties
Globularity: 0.0063244	Sterimol/B1: 2.05593	Sterimol/B2: 2.33731	Sterimol/B3: 2.5173
Sterimol/B4: 6.68097	Sterimol/L: 17.5528

Surface and Volume Properties
Accessible surface: 528.699	Positive charged surface: 281.888	Negative charged surface: 246.811	Volume: 266
Hydrophobic surface: 463.966	Hydrophilic surface: 64.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.