MMsINC Database Search


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MMsINC code: MMs03436595

Type: Neutral
Formula: C₁₆H₁₉BrN₅O₃+

SMILES:

Brc1ccc(NCC(O)C[n+]2c3c([nH]c2)N(C)C(=O)N(C)C3=O)cc1

InChI:

InChI=1/C16H18BrN5O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)7-18-11-5-3-10(17)4-6-11/h3-6,9,12,18,23H,7-8H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4795 kcal/mol

Physical Properties
Molecular Weight: 409.264 g/mol	logS: -3.14259	SlogP: 1.4459	Reactive groups: 0

Topological Properties
Globularity: 0.0577	Sterimol/B1: 3.24456	Sterimol/B2: 3.79978	Sterimol/B3: 4.29824
Sterimol/B4: 6.20304	Sterimol/L: 19.4627

Surface and Volume Properties
Accessible surface: 616.088	Positive charged surface: 408.698	Negative charged surface: 207.39	Volume: 334.375
Hydrophobic surface: 453.805	Hydrophilic surface: 162.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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: no related molecules available.