MMsINC Database Search


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MMsINC code: MMs00529167

Type: Neutral
Formula: C₁₃H₉N₃O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H9N3O6/c17-12-6-5-10(16(21)22)7-11(12)14-13(18)8-1-3-9(4-2-8)15(19)20/h1-7,17H,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.323 kcal/mol

Physical Properties
Molecular Weight: 303.23 g/mol	logS: -4.57338	SlogP: 2.4609	Reactive groups: 0

Topological Properties
Globularity: 0.0166038	Sterimol/B1: 2.097	Sterimol/B2: 3.0131	Sterimol/B3: 3.53546
Sterimol/B4: 5.99236	Sterimol/L: 16.1061

Surface and Volume Properties
Accessible surface: 493.782	Positive charged surface: 194.18	Negative charged surface: 299.602	Volume: 244.5
Hydrophobic surface: 249.913	Hydrophilic surface: 243.869

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