MMsINC Database Search


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

MMsINC code: MMs00757518

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CC(O\N=C(/N)\c1ccncc1)=O)c1cccc(C)c1C

InChI:

InChI=1/C16H17N3O3/c1-11-4-3-5-14(12(11)2)21-10-15(20)22-19-16(17)13-6-8-18-9-7-13/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)=108.813 kcal/mol

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

Topological Properties
Globularity: 0.00504383	Sterimol/B1: 2.38122	Sterimol/B2: 2.51258	Sterimol/B3: 3.67861
Sterimol/B4: 5.73405	Sterimol/L: 18.9495

Surface and Volume Properties
Accessible surface: 571.774	Positive charged surface: 377.123	Negative charged surface: 194.651	Volume: 286.75
Hydrophobic surface: 442.888	Hydrophilic surface: 128.886

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.