MMsINC Database Search


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MMsINC code: MMs03946903

Type: Neutral
Formula: C₁₉H₁₉N₄O₄+

SMILES:

O(CC)c1ccc(NC(=O)C[n+]2c[nH]cc2-c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C19H18N4O4/c1-2-27-17-9-5-15(6-10-17)21-19(24)12-22-13-20-11-18(22)14-3-7-16(8-4-14)23(25)26/h3-11,13H,2,12H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.736 kcal/mol

Physical Properties
Molecular Weight: 367.385 g/mol	logS: -5.41815	SlogP: 3.1812	Reactive groups: 0

Topological Properties
Globularity: 0.0636394	Sterimol/B1: 2.54384	Sterimol/B2: 4.80454	Sterimol/B3: 6.15829
Sterimol/B4: 6.38743	Sterimol/L: 16.945

Surface and Volume Properties
Accessible surface: 625.13	Positive charged surface: 393.339	Negative charged surface: 231.791	Volume: 336.25
Hydrophobic surface: 399.399	Hydrophilic surface: 225.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.