MMsINC Database Search


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MMsINC code: MMs03344305

Type: Neutral
Formula: C₁₉H₁₆N₃O₄+

SMILES:

O(C)c1ccccc1-c1nc[n+](cc1)CC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H16N3O4/c1-26-19-9-5-3-6-14(19)16-10-11-21(13-20-16)12-18(23)15-7-2-4-8-17(15)22(24)25/h2-11,13H,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.931 kcal/mol

Physical Properties
Molecular Weight: 350.354 g/mol	logS: -5.4924	SlogP: 3.1022	Reactive groups: 0

Topological Properties
Globularity: 0.0193944	Sterimol/B1: 2.37765	Sterimol/B2: 2.90803	Sterimol/B3: 3.2813
Sterimol/B4: 7.26595	Sterimol/L: 18.3517

Surface and Volume Properties
Accessible surface: 584.016	Positive charged surface: 353.08	Negative charged surface: 226.317	Volume: 322.75
Hydrophobic surface: 453.526	Hydrophilic surface: 130.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.