MMsINC Database Search


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MMsINC code: MMs00386771

Type: Neutral
Formula: C₂₀H₁₇N₃O₆

SMILES:

O1c2c(cccc2)C(Nc2ccccc2C(=O)N2CCOCC2)=C([N+](=O)[O-])C1=O

InChI:

InChI=1/C20H17N3O6/c24-19(22-9-11-28-12-10-22)13-5-1-3-7-15(13)21-17-14-6-2-4-8-16(14)29-20(25)18(17)23(26)27/h1-8,21H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.625 kcal/mol

Physical Properties
Molecular Weight: 395.371 g/mol	logS: -5.58523	SlogP: 2.1354	Reactive groups: 1

Topological Properties
Globularity: 0.136984	Sterimol/B1: 2.54225	Sterimol/B2: 3.91568	Sterimol/B3: 5.47782
Sterimol/B4: 7.38142	Sterimol/L: 15.1352

Surface and Volume Properties
Accessible surface: 580.634	Positive charged surface: 346.427	Negative charged surface: 234.207	Volume: 343
Hydrophobic surface: 417.591	Hydrophilic surface: 163.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.