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MMsINC code: MMs02851134

Type: Ionized
Formula: C₁₃H₂₀N₅O₅+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CN1CC[NH+](CC1)CCO

InChI:

InChI=1/C13H19N5O5/c19-8-7-16-3-5-17(6-4-16)10-12(20)15-14-9-11-1-2-13(23-11)18(21)22/h1-2,9,19H,3-8,10H2,(H,15,20)/p+1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.713 kcal/mol

Physical Properties
Molecular Weight: 326.333 g/mol	logS: -2.341	SlogP: -2.1693	Reactive groups: 0

Topological Properties
Globularity: 0.0477571	Sterimol/B1: 2.86676	Sterimol/B2: 3.54093	Sterimol/B3: 4.71565
Sterimol/B4: 5.17388	Sterimol/L: 18.8448

Surface and Volume Properties
Accessible surface: 596.795	Positive charged surface: 408.017	Negative charged surface: 188.778	Volume: 293.75
Hydrophobic surface: 337.439	Hydrophilic surface: 259.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02851133
PUBCHEM-ZINC02014486