MMsINC Database Search


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MMsINC code: MMs01361329

Type: Neutral
Formula: C₁₄H₉N₃O₄

SMILES:

O=C1NC(=O)c2c1c(NC(=O)c1cc[n+]([O-])cc1)ccc2

InChI:

InChI=1/C14H9N3O4/c18-12(8-4-6-17(21)7-5-8)15-10-3-1-2-9-11(10)14(20)16-13(9)19/h1-7H,(H,15,18)(H,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3669 kcal/mol

Physical Properties
Molecular Weight: 283.243 g/mol	logS: -3.08586	SlogP: 0.4559	Reactive groups: 0

Topological Properties
Globularity: 0.0122199	Sterimol/B1: 2.16596	Sterimol/B2: 2.54027	Sterimol/B3: 2.89585
Sterimol/B4: 6.69415	Sterimol/L: 15.68

Surface and Volume Properties
Accessible surface: 466.655	Positive charged surface: 217.539	Negative charged surface: 249.116	Volume: 238.375
Hydrophobic surface: 264.838	Hydrophilic surface: 201.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.