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MMsINC code: MMs02678756

Type: Neutral
Formula: C₁₃H₁₄BrN₃O₂

SMILES:

BrCC1N(c2[n+](C1)c([O-])c[nH]2)c1ccc(OC)cc1

InChI:

InChI=1/C13H14BrN3O2/c1-19-11-4-2-9(3-5-11)17-10(6-14)8-16-12(18)7-15-13(16)17/h2-5,7,10,18H,6,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7241 kcal/mol

Physical Properties
Molecular Weight: 324.178 g/mol	logS: -3.71424	SlogP: 2.6362	Reactive groups: 1

Topological Properties
Globularity: 0.108785	Sterimol/B1: 2.94681	Sterimol/B2: 4.38569	Sterimol/B3: 4.65216
Sterimol/B4: 5.5209	Sterimol/L: 15.3518

Surface and Volume Properties
Accessible surface: 486.49	Positive charged surface: 331.902	Negative charged surface: 154.588	Volume: 259.875
Hydrophobic surface: 305.197	Hydrophilic surface: 181.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 3
Chiral centers: 1

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

MMs02678757
PUBCHEM-ZINC00413275