MMsINC Database Search


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MMsINC code: MMs01485633

Type: Neutral
Formula: C₁₅H₁₃N₃O₆

SMILES:

O(CC(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13N3O6/c1-10-13(3-2-4-14(10)18(22)23)16-15(19)9-24-12-7-5-11(6-8-12)17(20)21/h2-8H,9H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.038 kcal/mol

Physical Properties
Molecular Weight: 331.284 g/mol	logS: -5.17262	SlogP: 2.82892	Reactive groups: 0

Topological Properties
Globularity: 0.0112104	Sterimol/B1: 2.01372	Sterimol/B2: 2.46714	Sterimol/B3: 2.89342
Sterimol/B4: 6.73041	Sterimol/L: 19.095

Surface and Volume Properties
Accessible surface: 550.319	Positive charged surface: 245.755	Negative charged surface: 304.564	Volume: 279.875
Hydrophobic surface: 350.728	Hydrophilic surface: 199.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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.