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MMsINC code: MMs01926130

Type: Neutral
Formula: C₁₆H₂₁N₇O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NCc1ccccc1)N1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9161 kcal/mol

Physical Properties
Molecular Weight: 343.391 g/mol	logS: -3.56161	SlogP: 1.5973	Reactive groups: 0

Topological Properties
Globularity: 0.077687	Sterimol/B1: 2.13773	Sterimol/B2: 3.61605	Sterimol/B3: 3.61958
Sterimol/B4: 8.99829	Sterimol/L: 16.6568

Surface and Volume Properties
Accessible surface: 614.071	Positive charged surface: 438.955	Negative charged surface: 175.116	Volume: 321.25
Hydrophobic surface: 422.441	Hydrophilic surface: 191.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01926131
IBS-ZINC05163300