MMsINC Database Search


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MMsINC code: MMs02055514

Type: Neutral
Formula: C₁₉H₁₉N₃O₆

SMILES:

O(C)c1cc(N2CC(NC(=O)c3ccccc3[N+](=O)[O-])CC2=O)ccc1OC

InChI:

InChI=1/C19H19N3O6/c1-27-16-8-7-13(10-17(16)28-2)21-11-12(9-18(21)23)20-19(24)14-5-3-4-6-15(14)22(25)26/h3-8,10,12H,9,11H2,1-2H3,(H,20,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.936 kcal/mol

Physical Properties
Molecular Weight: 385.376 g/mol	logS: -4.3432	SlogP: 2.1473	Reactive groups: 0

Topological Properties
Globularity: 0.147916	Sterimol/B1: 2.94938	Sterimol/B2: 3.24195	Sterimol/B3: 6.66709
Sterimol/B4: 7.03186	Sterimol/L: 17.2282

Surface and Volume Properties
Accessible surface: 634.393	Positive charged surface: 398.052	Negative charged surface: 236.341	Volume: 340.25
Hydrophobic surface: 485.278	Hydrophilic surface: 149.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.