MMsINC Database Search


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MMsINC code: MMs00372109

Type: Ionized
Formula: C₁₃H₁₉BrN₅O₃+

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC[NH+]1CCOCC1

InChI:

InChI=1/C13H18BrN5O3/c1-16-10-9(11(20)17(2)13(16)21)19(12(14)15-10)4-3-18-5-7-22-8-6-18/h3-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3982 kcal/mol

Physical Properties
Molecular Weight: 373.231 g/mol	logS: -2.54544	SlogP: -0.5311	Reactive groups: 0

Topological Properties
Globularity: 0.0626466	Sterimol/B1: 3.06621	Sterimol/B2: 3.56753	Sterimol/B3: 5.53512
Sterimol/B4: 6.06891	Sterimol/L: 14.8623

Surface and Volume Properties
Accessible surface: 542.611	Positive charged surface: 401.064	Negative charged surface: 141.547	Volume: 302.125
Hydrophobic surface: 427.281	Hydrophilic surface: 115.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00372108
ASINEX-ZINC04812600