MMsINC Database Search


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MMsINC code: MMs02007456

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C(C(=O)Nc1ccccc1C(=O)N)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H17N3O3/c1-11-16(13-8-4-6-10-15(13)22(11)2)17(23)19(25)21-14-9-5-3-7-12(14)18(20)24/h3-10H,1-2H3,(H2,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.441 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.43564	SlogP: 2.76622	Reactive groups: 0

Topological Properties
Globularity: 0.101931	Sterimol/B1: 2.08782	Sterimol/B2: 2.9002	Sterimol/B3: 5.51832
Sterimol/B4: 8.22082	Sterimol/L: 15.1999

Surface and Volume Properties
Accessible surface: 579.753	Positive charged surface: 334.3	Negative charged surface: 241.518	Volume: 314.625
Hydrophobic surface: 425.671	Hydrophilic surface: 154.082

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