MMsINC Database Search


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

MMsINC code: MMs03012224

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1ccccc1C(=O)NCCC(=O)Nc1cccnc1

InChI:

InChI=1/C16H17N3O3/c1-22-14-7-3-2-6-13(14)16(21)18-10-8-15(20)19-12-5-4-9-17-11-12/h2-7,9,11H,8,10H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9016 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.2016	SlogP: 1.8488	Reactive groups: 0

Topological Properties
Globularity: 0.0103867	Sterimol/B1: 2.47221	Sterimol/B2: 2.5502	Sterimol/B3: 2.84894
Sterimol/B4: 7.40118	Sterimol/L: 18.4843

Surface and Volume Properties
Accessible surface: 567.15	Positive charged surface: 409.472	Negative charged surface: 157.679	Volume: 286.625
Hydrophobic surface: 466.849	Hydrophilic surface: 100.301

Pharmacophoric Properties
Hydrogen bond donors: 2	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.