MMsINC Database Search


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MMsINC code: MMs01258657

Type: Neutral
Formula: C₁₅H₁₅N₃O₆

SMILES:

O(CC(=O)Nc1cc(OC)c(OC)cc1)c1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C15H15N3O6/c1-22-11-6-5-10(8-13(11)23-2)17-14(19)9-24-12-4-3-7-16-15(12)18(20)21/h3-8H,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.207 kcal/mol

Physical Properties
Molecular Weight: 333.3 g/mol	logS: -3.3758	SlogP: 2.0245	Reactive groups: 0

Topological Properties
Globularity: 0.0218842	Sterimol/B1: 2.46919	Sterimol/B2: 2.51165	Sterimol/B3: 3.45442
Sterimol/B4: 7.46779	Sterimol/L: 17.8193

Surface and Volume Properties
Accessible surface: 569.903	Positive charged surface: 384.515	Negative charged surface: 185.388	Volume: 287.125
Hydrophobic surface: 404.766	Hydrophilic surface: 165.137

Pharmacophoric Properties
Hydrogen bond donors: 1	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.