MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00325589

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CC(O\N=C(/N)\c1cccnc1)=O)c1ccc(cc1C)C

InChI:

InChI=1/C16H17N3O3/c1-11-5-6-14(12(2)8-11)21-10-15(20)22-19-16(17)13-4-3-7-18-9-13/h3-9H,10H2,1-2H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.245 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.3813	SlogP: 1.94094	Reactive groups: 0

Topological Properties
Globularity: 0.00476429	Sterimol/B1: 2.51218	Sterimol/B2: 2.51222	Sterimol/B3: 3.06787
Sterimol/B4: 5.68307	Sterimol/L: 19.2379

Surface and Volume Properties
Accessible surface: 577.798	Positive charged surface: 381.394	Negative charged surface: 196.405	Volume: 289.5
Hydrophobic surface: 447.749	Hydrophilic surface: 130.049

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.