MMsINC Database Search


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MMsINC code: MMs03514156

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)=64.5367 kcal/mol

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

Topological Properties
Globularity: 0.244797	Sterimol/B1: 2.96967	Sterimol/B2: 4.43218	Sterimol/B3: 5.67752
Sterimol/B4: 6.81629	Sterimol/L: 12.2278

Surface and Volume Properties
Accessible surface: 543.434	Positive charged surface: 310.17	Negative charged surface: 233.264	Volume: 308.125
Hydrophobic surface: 259.662	Hydrophilic surface: 283.772

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.