MMsINC Database Search


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MMsINC code: MMs02139171

Type: Neutral
Formula: C₁₄H₁₃BrN₂O₂

SMILES:

Brc1cc(C(=O)NCCc2ccncc2)c(O)cc1

InChI:

InChI=1/C14H13BrN2O2/c15-11-1-2-13(18)12(9-11)14(19)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,18H,5,8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0773 kcal/mol

Physical Properties
Molecular Weight: 321.174 g/mol	logS: -2.83068	SlogP: 2.52217	Reactive groups: 0

Topological Properties
Globularity: 0.0551816	Sterimol/B1: 3.57677	Sterimol/B2: 3.64846	Sterimol/B3: 4.90159
Sterimol/B4: 4.9214	Sterimol/L: 15.7678

Surface and Volume Properties
Accessible surface: 523.078	Positive charged surface: 296.341	Negative charged surface: 226.737	Volume: 265
Hydrophobic surface: 425.446	Hydrophilic surface: 97.632

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.