MMsINC Database Search


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MMsINC code: MMs01545486

Type: Ionized
Formula: C₁₅H₁₂N₃O₆-

SMILES:

O=C([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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.613 kcal/mol

Physical Properties
Molecular Weight: 330.276 g/mol	logS: -4.84746	SlogP: 1.27607	Reactive groups: 0

Topological Properties
Globularity: 0.217482	Sterimol/B1: 2.43477	Sterimol/B2: 3.13029	Sterimol/B3: 5.77471
Sterimol/B4: 8.00443	Sterimol/L: 13.478

Surface and Volume Properties
Accessible surface: 527.229	Positive charged surface: 201.446	Negative charged surface: 325.783	Volume: 281
Hydrophobic surface: 301.266	Hydrophilic surface: 225.963

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

search links for this molecule:

Parent related molecule:

MMs01545485
ENAMINE-ZINC04517261