MMsINC Database Search


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MMsINC code: MMs01747803

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

Oc1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)c1ccccc1)C

InChI:

InChI=1/C19H17N3O3/c1-21-15-11-22(13-5-3-2-4-6-13)18(24)16(15)17(20-19(21)25)12-7-9-14(23)10-8-12/h2-10,17,23H,11H2,1H3,(H,20,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.555 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.67337	SlogP: 2.4847	Reactive groups: 0

Topological Properties
Globularity: 0.111266	Sterimol/B1: 2.11954	Sterimol/B2: 3.47483	Sterimol/B3: 4.27527
Sterimol/B4: 9.62794	Sterimol/L: 13.9769

Surface and Volume Properties
Accessible surface: 559.302	Positive charged surface: 350.329	Negative charged surface: 208.972	Volume: 313.625
Hydrophobic surface: 420.494	Hydrophilic surface: 138.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.