MMsINC Database Search


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MMsINC code: MMs00971357

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

o1nc(C(=O)NC(C)c2ccccc2)c([N+](=O)[O-])c1C

InChI:

InChI=1/C13H13N3O4/c1-8(10-6-4-3-5-7-10)14-13(17)11-12(16(18)19)9(2)20-15-11/h3-8H,1-2H3,(H,14,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8288 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -3.52901	SlogP: 2.47772	Reactive groups: 0

Topological Properties
Globularity: 0.067329	Sterimol/B1: 3.03701	Sterimol/B2: 3.50963	Sterimol/B3: 3.90952
Sterimol/B4: 5.2738	Sterimol/L: 14.9314

Surface and Volume Properties
Accessible surface: 498.102	Positive charged surface: 231.396	Negative charged surface: 266.707	Volume: 245.75
Hydrophobic surface: 341.885	Hydrophilic surface: 156.217

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

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Ions/Tautomers related molecules: no related molecules available.