MMsINC Database Search


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MMsINC code: MMs00326517

Type: Neutral
Formula: C₁₉H₁₇N₃O₆

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1ccc([N+](=O)[O-])cc1O)cccc2

InChI:

InChI=1/C19H17N3O6/c1-2-9-21-14-6-4-3-5-12(14)17(24)16(19(21)26)18(25)20-13-8-7-11(22(27)28)10-15(13)23/h3-8,10,23-24H,2,9H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.367 kcal/mol

Physical Properties
Molecular Weight: 383.36 g/mol	logS: -4.74656	SlogP: 2.9648	Reactive groups: 0

Topological Properties
Globularity: 0.0205661	Sterimol/B1: 2.24715	Sterimol/B2: 2.51662	Sterimol/B3: 3.00772
Sterimol/B4: 9.0958	Sterimol/L: 17.7538

Surface and Volume Properties
Accessible surface: 607.824	Positive charged surface: 326.635	Negative charged surface: 281.188	Volume: 332.625
Hydrophobic surface: 377.214	Hydrophilic surface: 230.61

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.