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MMsINC code: MMs01724037

Type: Neutral
Formula: C₁₉H₁₇N₃O₆

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1NCCO)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N3O6/c23-8-7-20-17-6-5-12(22(26)27)9-14(17)19(25)28-11-18(24)15-10-21-16-4-2-1-3-13(15)16/h1-6,9-10,20-21,23H,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.567 kcal/mol

Physical Properties
Molecular Weight: 383.36 g/mol	logS: -4.53991	SlogP: 2.52	Reactive groups: 0

Topological Properties
Globularity: 0.00734734	Sterimol/B1: 2.57418	Sterimol/B2: 2.89794	Sterimol/B3: 5.6552
Sterimol/B4: 7.29436	Sterimol/L: 18.0014

Surface and Volume Properties
Accessible surface: 646.063	Positive charged surface: 353.505	Negative charged surface: 286.994	Volume: 339.625
Hydrophobic surface: 400.983	Hydrophilic surface: 245.08

Pharmacophoric Properties
Hydrogen bond donors: 3	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.