MMsINC Database Search


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MMsINC code: MMs00339237

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CC(=O)N\N=C(\C)/c1ncccc1)c1ccc(OC)cc1

InChI:

InChI=1/C16H17N3O3/c1-12(15-5-3-4-10-17-15)18-19-16(20)11-22-14-8-6-13(21-2)7-9-14/h3-10H,11H2,1-2H3,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.807 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.86629	SlogP: 2.0094	Reactive groups: 0

Topological Properties
Globularity: 0.00447533	Sterimol/B1: 2.01767	Sterimol/B2: 2.37597	Sterimol/B3: 2.51201
Sterimol/B4: 6.72256	Sterimol/L: 20.487

Surface and Volume Properties
Accessible surface: 574.266	Positive charged surface: 385.218	Negative charged surface: 189.047	Volume: 288.125
Hydrophobic surface: 480.606	Hydrophilic surface: 93.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.