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MMsINC code: MMs02083222

Type: Ionized
Formula: C₁₂H₁₇N₄O₄+

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C12H16N4O4/c1-15(2)7-6-13-11(17)12(18)14-9-4-3-5-10(8-9)16(19)20/h3-5,8H,6-7H2,1-2H3,(H,13,17)(H,14,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.329 kcal/mol

Physical Properties
Molecular Weight: 281.292 g/mol	logS: -2.42327	SlogP: -1.206	Reactive groups: 0

Topological Properties
Globularity: 0.0344818	Sterimol/B1: 2.20208	Sterimol/B2: 4.40839	Sterimol/B3: 4.55497
Sterimol/B4: 4.79793	Sterimol/L: 17.6236

Surface and Volume Properties
Accessible surface: 528.965	Positive charged surface: 342.026	Negative charged surface: 186.939	Volume: 261.125
Hydrophobic surface: 292.033	Hydrophilic surface: 236.932

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:

MMs02083221
IFLAB-ZINC05251507