MMsINC Database Search


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MMsINC code: MMs00595612

Type: Neutral
Formula: C₁₃H₁₁BrN₂O₂

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(cc1O)C

InChI:

InChI=1/C13H11BrN2O2/c1-8-2-3-11(12(17)4-8)16-13(18)9-5-10(14)7-15-6-9/h2-7,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0512 kcal/mol

Physical Properties
Molecular Weight: 307.147 g/mol	logS: -3.29909	SlogP: 3.11042	Reactive groups: 0

Topological Properties
Globularity: 0.0160321	Sterimol/B1: 2.49309	Sterimol/B2: 2.79987	Sterimol/B3: 3.65657
Sterimol/B4: 4.96696	Sterimol/L: 15.6657

Surface and Volume Properties
Accessible surface: 491.335	Positive charged surface: 258.338	Negative charged surface: 232.997	Volume: 246.25
Hydrophobic surface: 395.308	Hydrophilic surface: 96.027

Pharmacophoric Properties
Hydrogen bond donors: 2	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.