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MMsINC code: MMs01068235

Type: Ionized
Formula: C₁₇H₂₂N₅O₃+

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C17H21N5O3/c1-20-6-8-21(9-7-20)16(24)10-18-15(23)11-22-12-19-14-5-3-2-4-13(14)17(22)25/h2-5,12H,6-11H2,1H3,(H,18,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2896 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -2.24323	SlogP: -1.7247	Reactive groups: 0

Topological Properties
Globularity: 0.0515007	Sterimol/B1: 2.86028	Sterimol/B2: 3.35929	Sterimol/B3: 3.93605
Sterimol/B4: 6.54889	Sterimol/L: 19.1126

Surface and Volume Properties
Accessible surface: 612.84	Positive charged surface: 456.125	Negative charged surface: 156.715	Volume: 329
Hydrophobic surface: 413.844	Hydrophilic surface: 198.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01068234
CHEMDIV-ZINC06950264