MMsINC Database Search


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MMsINC code: MMs02007455

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C(C(=O)Nc1ccc(cc1)C(=O)N)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H17N3O3/c1-11-16(14-5-3-4-6-15(14)22(11)2)17(23)19(25)21-13-9-7-12(8-10-13)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)=99.1961 kcal/mol

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

Topological Properties
Globularity: 0.0897961	Sterimol/B1: 2.08035	Sterimol/B2: 3.68253	Sterimol/B3: 4.63694
Sterimol/B4: 8.3229	Sterimol/L: 16.6296

Surface and Volume Properties
Accessible surface: 584.895	Positive charged surface: 334.906	Negative charged surface: 245.803	Volume: 316.125
Hydrophobic surface: 410.685	Hydrophilic surface: 174.21

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.