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MMsINC code: MMs02397459

Type: Ionized
Formula: C₁₃H₂₀N₅O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])/C(=N\NC(=O)N)/CC[NH+]1CCCCC1

InChI:

InChI=1/C13H19N5O4/c14-13(19)16-15-10(6-9-17-7-2-1-3-8-17)11-4-5-12(22-11)18(20)21/h4-5H,1-3,6-9H2,(H3,14,16,19)/p+1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1238 kcal/mol

Physical Properties
Molecular Weight: 310.334 g/mol	logS: -3.37889	SlogP: 0.0191	Reactive groups: 0

Topological Properties
Globularity: 0.0598184	Sterimol/B1: 3.18332	Sterimol/B2: 3.49634	Sterimol/B3: 5.05682
Sterimol/B4: 8.05848	Sterimol/L: 14.5676

Surface and Volume Properties
Accessible surface: 539.909	Positive charged surface: 348.201	Negative charged surface: 191.708	Volume: 284.125
Hydrophobic surface: 298.743	Hydrophilic surface: 241.166

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

search links for this molecule:

Parent related molecule:

MMs02397458
NCID-ZINC04722188