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MMsINC code: MMs01545485

Type: Neutral
Formula: C₁₅H₁₃N₃O₆

SMILES:

OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Cc1ccccc1

InChI:

InChI=1/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.375 kcal/mol

Physical Properties
Molecular Weight: 331.284 g/mol	logS: -4.58701	SlogP: 2.61077	Reactive groups: 0

Topological Properties
Globularity: 0.252564	Sterimol/B1: 2.45661	Sterimol/B2: 3.39249	Sterimol/B3: 5.77076
Sterimol/B4: 8.68677	Sterimol/L: 13.3826

Surface and Volume Properties
Accessible surface: 527.59	Positive charged surface: 219.058	Negative charged surface: 308.531	Volume: 280
Hydrophobic surface: 293.555	Hydrophilic surface: 234.035

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01545486
ENAMINE-ZINC04517261