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MMsINC code: MMs01926131

Type: Ionized
Formula: C₁₆H₂₂N₇O₂+

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NCc1ccccc1)N1CC[NH+](CC1)C

InChI:

InChI=1/C16H21N7O2/c1-21-7-9-22(10-8-21)15-13(23(24)25)14(17)19-16(20-15)18-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H3,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0028 kcal/mol

Physical Properties
Molecular Weight: 344.399 g/mol	logS: -3.53722	SlogP: 0.1802	Reactive groups: 0

Topological Properties
Globularity: 0.054906	Sterimol/B1: 2.56034	Sterimol/B2: 3.01166	Sterimol/B3: 4.20084
Sterimol/B4: 8.22485	Sterimol/L: 17.2562

Surface and Volume Properties
Accessible surface: 601.716	Positive charged surface: 443.001	Negative charged surface: 158.715	Volume: 324.875
Hydrophobic surface: 376.149	Hydrophilic surface: 225.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01926130
IBS-ZINC05163300