MMsINC Database Search


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MMsINC code: MMs02417334

Type: Neutral
Formula: C₁₆H₁₉N₃O₆

SMILES:

O(CCC(=O)C(=[N+]=[N-])C(=O)NCC(OCC)=O)c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8043 kcal/mol

Physical Properties
Molecular Weight: 349.343 g/mol	logS: -3.15968	SlogP: 0.3833	Reactive groups: 1

Topological Properties
Globularity: 0.00603764	Sterimol/B1: 2.379	Sterimol/B2: 2.38344	Sterimol/B3: 4.70123
Sterimol/B4: 5.21768	Sterimol/L: 21.7975

Surface and Volume Properties
Accessible surface: 646.88	Positive charged surface: 419.176	Negative charged surface: 227.704	Volume: 318.625
Hydrophobic surface: 440.024	Hydrophilic surface: 206.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.