MMsINC Database Search


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MMsINC code: MMs03704411

Type: Ionized
Formula: C₁₈H₁₂N₃O₄-

SMILES:

O=C([O-])c1ccccc1\C=C(\[N+](=O)[O-])/Nc1c2c(cccc2)cnc1

InChI:

InChI=1/C18H13N3O4/c22-18(23)15-8-4-1-5-12(15)9-17(21(24)25)20-16-11-19-10-13-6-2-3-7-14(13)16/h1-11,20H,(H,22,23)/p-1/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.318 kcal/mol

Physical Properties
Molecular Weight: 334.311 g/mol	logS: -5.18687	SlogP: 2.2855	Reactive groups: 1

Topological Properties
Globularity: 0.0955058	Sterimol/B1: 3.28953	Sterimol/B2: 4.12243	Sterimol/B3: 5.21105
Sterimol/B4: 6.01706	Sterimol/L: 16.1741

Surface and Volume Properties
Accessible surface: 558.696	Positive charged surface: 267.048	Negative charged surface: 280.367	Volume: 301
Hydrophobic surface: 387.964	Hydrophilic surface: 170.732

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

search links for this molecule:

Parent related molecule:

MMs03704410
PUBCHEM-ZINC06393542