MMsINC Database Search


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MMsINC code: MMs00829101

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C21H17N3O5/c25-20(22-16-10-12-17(13-11-16)24(27)28)14-29-19-9-5-4-8-18(19)21(26)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.057 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -6.19191	SlogP: 3.8646	Reactive groups: 0

Topological Properties
Globularity: 0.0201695	Sterimol/B1: 2.55219	Sterimol/B2: 2.65424	Sterimol/B3: 3.03359
Sterimol/B4: 11.4134	Sterimol/L: 18.1471

Surface and Volume Properties
Accessible surface: 662.667	Positive charged surface: 339.486	Negative charged surface: 323.18	Volume: 350.625
Hydrophobic surface: 507.036	Hydrophilic surface: 155.631

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.