MMsINC Database Search


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

MMsINC code: MMs00765468

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CC(O\N=C(/N)\c1cccnc1)=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H17N3O3/c1-11-6-12(2)8-14(7-11)21-10-15(20)22-19-16(17)13-4-3-5-18-9-13/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)=107.149 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.69475	SlogP: 1.94094	Reactive groups: 0

Topological Properties
Globularity: 0.00472653	Sterimol/B1: 2.06137	Sterimol/B2: 2.5124	Sterimol/B3: 2.51582
Sterimol/B4: 7.19793	Sterimol/L: 18.8478

Surface and Volume Properties
Accessible surface: 581.101	Positive charged surface: 384.899	Negative charged surface: 196.201	Volume: 286.875
Hydrophobic surface: 448.879	Hydrophilic surface: 132.222

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.