MMsINC Database Search


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MMsINC code: MMs00484431

Type: Neutral
Formula: C₁₈H₁₇N₃O₇

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)CC(=O)N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H17N3O7/c19-16(22)10-15(20-18(24)27-11-12-4-2-1-3-5-12)17(23)28-14-8-6-13(7-9-14)21(25)26/h1-9,15H,10-11H2,(H2,19,22)(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8993 kcal/mol

Physical Properties
Molecular Weight: 387.348 g/mol	logS: -4.69904	SlogP: 1.937	Reactive groups: 0

Topological Properties
Globularity: 0.0542771	Sterimol/B1: 2.30381	Sterimol/B2: 4.12329	Sterimol/B3: 4.49088
Sterimol/B4: 9.47106	Sterimol/L: 18.3468

Surface and Volume Properties
Accessible surface: 664.8	Positive charged surface: 350.001	Negative charged surface: 314.799	Volume: 338.375
Hydrophobic surface: 404.777	Hydrophilic surface: 260.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.