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PUBCHEM-ZINC05650269

MMsINC code: MMs03336493

Type: Ionized
Formula: C₁₈H₁₄N₃O₅-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H15N3O5/c22-17(11-5-7-13(8-6-11)21(25)26)20-16(18(23)24)9-12-10-19-15-4-2-1-3-14(12)15/h1-8,10,16,19H,9H2,(H,20,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7916 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.326 g/mol	logS: -4.6968	SlogP: 1.16707	Reactive groups: 0

Topological Properties
Globularity: 0.127929	Sterimol/B1: 2.81219	Sterimol/B2: 4.00744	Sterimol/B3: 5.0883
Sterimol/B4: 7.4307	Sterimol/L: 15.4761

Surface and Volume Properties
Accessible surface: 565.193	Positive charged surface: 259.304	Negative charged surface: 303.648	Volume: 312
Hydrophobic surface: 337.586	Hydrophilic surface: 227.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03336492
PUBCHEM-ZINC05650269