MMsINC Database Search


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MMsINC code: MMs01437104

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H17N3O3/c23-17(21-10-9-13-5-1-2-6-14(13)11-21)12-22-19(25)16-8-4-3-7-15(16)18(24)20-22/h1-8H,9-12H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8583 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.85026	SlogP: 1.63847	Reactive groups: 0

Topological Properties
Globularity: 0.0834168	Sterimol/B1: 3.02986	Sterimol/B2: 3.64748	Sterimol/B3: 3.98292
Sterimol/B4: 5.05748	Sterimol/L: 17.9659

Surface and Volume Properties
Accessible surface: 572.925	Positive charged surface: 337.975	Negative charged surface: 234.95	Volume: 310.75
Hydrophobic surface: 441.925	Hydrophilic surface: 131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.