MMsINC Database Search


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MMsINC code: MMs00714003

Type: Neutral
Formula: C₂₀H₁₇N₃O₄

SMILES:

O(CC(=O)N(Cc1ccccc1)c1ncccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H17N3O4/c24-20(15-27-18-11-5-4-10-17(18)23(25)26)22(19-12-6-7-13-21-19)14-16-8-2-1-3-9-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.867 kcal/mol

Physical Properties
Molecular Weight: 363.373 g/mol	logS: -4.93695	SlogP: 3.8684	Reactive groups: 0

Topological Properties
Globularity: 0.079097	Sterimol/B1: 2.30022	Sterimol/B2: 3.2371	Sterimol/B3: 5.44308
Sterimol/B4: 8.87201	Sterimol/L: 15.4321

Surface and Volume Properties
Accessible surface: 597.408	Positive charged surface: 316.645	Negative charged surface: 280.764	Volume: 334.25
Hydrophobic surface: 485.142	Hydrophilic surface: 112.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.