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MMsINC code: MMs02083225

Type: Ionized
Formula: C₁₃H₁₉N₄O₄+

SMILES:

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

InChI:

InChI=1/C13H18N4O4/c1-16(2)8-4-7-14-12(18)13(19)15-10-5-3-6-11(9-10)17(20)21/h3,5-6,9H,4,7-8H2,1-2H3,(H,14,18)(H,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6647 kcal/mol

Physical Properties
Molecular Weight: 295.319 g/mol	logS: -2.62504	SlogP: -0.8159	Reactive groups: 0

Topological Properties
Globularity: 0.0326206	Sterimol/B1: 2.27542	Sterimol/B2: 3.01332	Sterimol/B3: 4.34812
Sterimol/B4: 5.64324	Sterimol/L: 18.7134

Surface and Volume Properties
Accessible surface: 563.849	Positive charged surface: 372.157	Negative charged surface: 191.692	Volume: 279.625
Hydrophobic surface: 325.731	Hydrophilic surface: 238.118

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

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Parent related molecule:

MMs02083224
IFLAB-ZINC05251509