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MMsINC code: MMs03163692

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1ccccc1CC(=O)Nc1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C16H17N3O3/c1-22-14-5-3-2-4-12(14)10-15(20)18-13-8-6-11(7-9-13)16(17)19-21/h2-9,21H,10H2,1H3,(H2,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7174 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.53406	SlogP: 1.97087	Reactive groups: 0

Topological Properties
Globularity: 0.0766516	Sterimol/B1: 2.08383	Sterimol/B2: 2.34547	Sterimol/B3: 5.64444
Sterimol/B4: 6.65001	Sterimol/L: 17.1404

Surface and Volume Properties
Accessible surface: 561.431	Positive charged surface: 371.515	Negative charged surface: 189.917	Volume: 285.125
Hydrophobic surface: 388.852	Hydrophilic surface: 172.579

Pharmacophoric Properties
Hydrogen bond donors: 3	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.