MMsINC Database Search


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MMsINC code: MMs01229798

Type: Neutral
Formula: C₁₃H₁₁BrN₂O₃

SMILES:

Brc1ccc(nc1)NC(=O)COc1ccccc1O

InChI:

InChI=1/C13H11BrN2O3/c14-9-5-6-12(15-7-9)16-13(18)8-19-11-4-2-1-3-10(11)17/h1-7,17H,8H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0582 kcal/mol

Physical Properties
Molecular Weight: 323.146 g/mol	logS: -3.21325	SlogP: 2.5672	Reactive groups: 0

Topological Properties
Globularity: 0.00465832	Sterimol/B1: 2.30834	Sterimol/B2: 2.43917	Sterimol/B3: 3.52123
Sterimol/B4: 4.73167	Sterimol/L: 17.6596

Surface and Volume Properties
Accessible surface: 523.451	Positive charged surface: 275.113	Negative charged surface: 248.338	Volume: 254.375
Hydrophobic surface: 402.716	Hydrophilic surface: 120.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.