MMsINC Database Search


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MMsINC code: MMs02683151

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(CC(=O)N\N=C\c1c2ncccc2ccc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H17N3O3/c1-24-16-7-9-17(10-8-16)25-13-18(23)22-21-12-15-5-2-4-14-6-3-11-20-19(14)15/h2-12H,13H2,1H3,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.887 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.25389	SlogP: 2.7725	Reactive groups: 0

Topological Properties
Globularity: 0.00254258	Sterimol/B1: 2.37618	Sterimol/B2: 2.38142	Sterimol/B3: 3.94411
Sterimol/B4: 6.07993	Sterimol/L: 20.6976

Surface and Volume Properties
Accessible surface: 618.941	Positive charged surface: 412.191	Negative charged surface: 201.214	Volume: 320
Hydrophobic surface: 512.817	Hydrophilic surface: 106.124

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.