MMsINC Database Search


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MMsINC code: MMs00777900

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(C)c1cc([N+](=O)[O-])c(NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1

InChI:

InChI=1/C18H19N3O5/c1-11(2)17(22)19-13-6-4-12(5-7-13)18(23)20-15-9-8-14(26-3)10-16(15)21(24)25/h4-11H,1-3H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.348 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.80847	SlogP: 3.4502	Reactive groups: 0

Topological Properties
Globularity: 0.0179452	Sterimol/B1: 2.5105	Sterimol/B2: 3.89921	Sterimol/B3: 4.30361
Sterimol/B4: 5.84001	Sterimol/L: 20.4178

Surface and Volume Properties
Accessible surface: 620.685	Positive charged surface: 368.442	Negative charged surface: 252.243	Volume: 324.875
Hydrophobic surface: 435.631	Hydrophilic surface: 185.054

Pharmacophoric Properties
Hydrogen bond donors: 2	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.