MMsINC Database Search


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MMsINC code: MMs03768603

Type: Ionized
Formula: C₁₃H₂₁BrN₄O₂+2

SMILES:

Brc1[n+]2cccnc2[nH]c1C[NH+](CCOC)CCOC

InChI:

InChI=1/C13H19BrN4O2/c1-19-8-6-17(7-9-20-2)10-11-12(14)18-5-3-4-15-13(18)16-11/h3-5H,6-10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1072 kcal/mol

Physical Properties
Molecular Weight: 345.241 g/mol	logS: -2.63715	SlogP: -0.145	Reactive groups: 0

Topological Properties
Globularity: 0.076187	Sterimol/B1: 2.17752	Sterimol/B2: 2.94666	Sterimol/B3: 3.7296
Sterimol/B4: 9.58208	Sterimol/L: 13.9938

Surface and Volume Properties
Accessible surface: 537.392	Positive charged surface: 440.992	Negative charged surface: 96.3999	Volume: 298.875
Hydrophobic surface: 449.434	Hydrophilic surface: 87.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03768602
PUBCHEM-ZINC06497787