MMsINC Database Search


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MMsINC code: MMs00361165

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

Oc1ccccc1\C=N/NC(=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H17N3O3/c1-12(13-7-3-2-4-8-13)19-16(22)17(23)20-18-11-14-9-5-6-10-15(14)21/h2-12,21H,1H3,(H,19,22)(H,20,23)/b18-11-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.292 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.67598	SlogP: 1.8152	Reactive groups: 0

Topological Properties
Globularity: 0.0462823	Sterimol/B1: 2.36389	Sterimol/B2: 2.59628	Sterimol/B3: 4.97268
Sterimol/B4: 6.13032	Sterimol/L: 17.7587

Surface and Volume Properties
Accessible surface: 569.856	Positive charged surface: 330.701	Negative charged surface: 239.155	Volume: 296.25
Hydrophobic surface: 391.69	Hydrophilic surface: 178.166

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.