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MMsINC code: MMs03539775

Type: Ionized
Formula: C₁₃H₂₀N₅O₄+

SMILES:

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

InChI:

InChI=1/C13H19N5O4/c14-13(19)16-15-8-10(9-17-6-2-1-3-7-17)11-4-5-12(22-11)18(20)21/h4-5,8,10H,1-3,6-7,9H2,(H3,14,16,19)/p+1/b15-8+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6495 kcal/mol

Physical Properties
Molecular Weight: 310.334 g/mol	logS: -3.1342	SlogP: -0.0057	Reactive groups: 0

Topological Properties
Globularity: 0.161843	Sterimol/B1: 2.39978	Sterimol/B2: 5.38075	Sterimol/B3: 5.41606
Sterimol/B4: 5.89235	Sterimol/L: 15.1046

Surface and Volume Properties
Accessible surface: 559.417	Positive charged surface: 364.823	Negative charged surface: 194.594	Volume: 283.625
Hydrophobic surface: 292.752	Hydrophilic surface: 266.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03539774
PUBCHEM-ZINC06093559