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MMsINC code: MMs01515195

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1cc(O)c(cc1)C(NNC(=O)c1ccc(N)cc1)=C

InChI:

InChI=1/C16H17N3O3/c1-10(14-8-7-13(22-2)9-15(14)20)18-19-16(21)11-3-5-12(17)6-4-11/h3-9,18,20H,1,17H2,2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.872 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.96729	SlogP: 1.8883	Reactive groups: 1

Topological Properties
Globularity: 0.0302816	Sterimol/B1: 2.51486	Sterimol/B2: 3.96329	Sterimol/B3: 3.9679
Sterimol/B4: 4.68117	Sterimol/L: 19.4952

Surface and Volume Properties
Accessible surface: 560.851	Positive charged surface: 354.729	Negative charged surface: 206.123	Volume: 286.75
Hydrophobic surface: 360.353	Hydrophilic surface: 200.498

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