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MMsINC code: MMs00817073

Type: Ionized
Formula: C₁₆H₁₉N₄O₄+

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NCC[NH3+])ccc1

InChI:

InChI=1/C16H18N4O4/c1-24-13-4-2-3-11(9-13)19-16(21)14-10-12(20(22)23)5-6-15(14)18-8-7-17/h2-6,9-10,18H,7-8,17H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3503 kcal/mol

Physical Properties
Molecular Weight: 331.352 g/mol	logS: -3.65891	SlogP: 1.5095	Reactive groups: 0

Topological Properties
Globularity: 0.0322244	Sterimol/B1: 2.01134	Sterimol/B2: 3.87356	Sterimol/B3: 4.20432
Sterimol/B4: 9.47224	Sterimol/L: 14.324

Surface and Volume Properties
Accessible surface: 600.006	Positive charged surface: 392.657	Negative charged surface: 207.349	Volume: 309.5
Hydrophobic surface: 391.122	Hydrophilic surface: 208.884

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:

MMs00817072
CHEMBRIDGE-ZINC04978327