MMsINC Database Search


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MMsINC code: MMs01655371

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)c1ccc(NC(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8027 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.49221	SlogP: 3.0336	Reactive groups: 0

Topological Properties
Globularity: 0.038887	Sterimol/B1: 2.19065	Sterimol/B2: 3.38204	Sterimol/B3: 3.64194
Sterimol/B4: 5.28195	Sterimol/L: 20.541

Surface and Volume Properties
Accessible surface: 600.879	Positive charged surface: 366.276	Negative charged surface: 234.602	Volume: 314.375
Hydrophobic surface: 439.157	Hydrophilic surface: 161.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.