MMsINC Database Search


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MMsINC code: MMs03514158

Type: Neutral
Formula: C₁₆H₁₉N₃O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(=C)C1C(OCC(C)C)=O

InChI:

InChI=1/C16H19N3O6/c1-8(2)7-25-15(21)13-9(3)17-16(22)18-14(13)10-4-5-12(20)11(6-10)19(23)24/h4-6,8,13-14,20H,3,7H2,1-2H3,(H2,17,18,22)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6175 kcal/mol

Physical Properties
Molecular Weight: 349.343 g/mol	logS: -3.40653	SlogP: 2.0789	Reactive groups: 1

Topological Properties
Globularity: 0.0999362	Sterimol/B1: 3.26041	Sterimol/B2: 3.70472	Sterimol/B3: 4.99354
Sterimol/B4: 7.16532	Sterimol/L: 16.7107

Surface and Volume Properties
Accessible surface: 582.442	Positive charged surface: 341.307	Negative charged surface: 241.135	Volume: 306.375
Hydrophobic surface: 285.684	Hydrophilic surface: 296.758

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.