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MMsINC code: MMs03215811

Type: Ionized
Formula: C₁₃H₁₈N₅O₅+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C[NH+]1CCN(CC1)C(=O)C

InChI:

InChI=1/C13H17N5O5/c1-10(19)17-6-4-16(5-7-17)9-12(20)15-14-8-11-2-3-13(23-11)18(21)22/h2-3,8H,4-7,9H2,1H3,(H,15,20)/p+1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9197 kcal/mol

Physical Properties
Molecular Weight: 324.317 g/mol	logS: -2.71959	SlogP: -1.6151	Reactive groups: 0

Topological Properties
Globularity: 0.0499069	Sterimol/B1: 2.3315	Sterimol/B2: 2.39035	Sterimol/B3: 4.95811
Sterimol/B4: 6.025	Sterimol/L: 18.5507

Surface and Volume Properties
Accessible surface: 589.957	Positive charged surface: 364.135	Negative charged surface: 225.821	Volume: 289.375
Hydrophobic surface: 332.401	Hydrophilic surface: 257.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03215810
PUBCHEM-ZINC05160072