MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03402963

Type: Neutral
Formula: C₁₂H₁₈BrN₄O₂+

SMILES:

Brc1[n+](c2c([nH]1)N(C)C(=O)NC2=O)CCCCCC

InChI:

InChI=1/C12H17BrN4O2/c1-3-4-5-6-7-17-8-9(14-11(17)13)16(2)12(19)15-10(8)18/h3-7H2,1-2H3,(H,15,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.82883 kcal/mol

Physical Properties
Molecular Weight: 330.206 g/mol	logS: -4.5367	SlogP: 2.211	Reactive groups: 0

Topological Properties
Globularity: 0.0588251	Sterimol/B1: 2.47317	Sterimol/B2: 4.00503	Sterimol/B3: 4.43042
Sterimol/B4: 6.36859	Sterimol/L: 16.2965

Surface and Volume Properties
Accessible surface: 519.599	Positive charged surface: 343.3	Negative charged surface: 176.299	Volume: 272.625
Hydrophobic surface: 340.954	Hydrophilic surface: 178.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.