MMsINC Database Search


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MMsINC code: MMs01264444

Type: Neutral
Formula: C₁₅H₁₅N₃O₆

SMILES:

O(CC(=O)Nc1ccc(OC)cc1OC)c1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C15H15N3O6/c1-22-10-5-6-11(13(8-10)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)=148.421 kcal/mol

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

Topological Properties
Globularity: 0.0159357	Sterimol/B1: 2.47978	Sterimol/B2: 2.66014	Sterimol/B3: 3.1004
Sterimol/B4: 8.38597	Sterimol/L: 17.8228

Surface and Volume Properties
Accessible surface: 570.715	Positive charged surface: 385.856	Negative charged surface: 184.858	Volume: 287.5
Hydrophobic surface: 413.657	Hydrophilic surface: 157.058

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.