MMsINC Database Search


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MMsINC code: MMs00802221

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

O=C\1N(CC)C(=O)NC(=O)/C/1=C\Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H17N3O5/c1-3-19-14(21)12(13(20)18-16(19)23)9-17-11-7-5-10(6-8-11)15(22)24-4-2/h5-9,17H,3-4H2,1-2H3,(H,18,20,23)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3495 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.33091	SlogP: 1.2574	Reactive groups: 0

Topological Properties
Globularity: 0.0130396	Sterimol/B1: 2.11341	Sterimol/B2: 2.88112	Sterimol/B3: 3.49677
Sterimol/B4: 6.68632	Sterimol/L: 18.715

Surface and Volume Properties
Accessible surface: 587.254	Positive charged surface: 360.023	Negative charged surface: 227.23	Volume: 298.875
Hydrophobic surface: 363.227	Hydrophilic surface: 224.027

Pharmacophoric Properties
Hydrogen bond donors: 2	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.