MMsINC Database Search


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

MMsINC code: MMs03168107

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

OCC(NC(=O)C(N)Cc1ccccc1)C(=O)N

InChI:

InChI=1/C12H17N3O3/c13-9(6-8-4-2-1-3-5-8)12(18)15-10(7-16)11(14)17/h1-5,9-10,16H,6-7,13H2,(H2,14,17)(H,15,18)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4391 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -1.35986	SlogP: -1.48123	Reactive groups: 0

Topological Properties
Globularity: 0.0818127	Sterimol/B1: 3.48502	Sterimol/B2: 3.50155	Sterimol/B3: 3.7895
Sterimol/B4: 4.73174	Sterimol/L: 14.5848

Surface and Volume Properties
Accessible surface: 487.035	Positive charged surface: 323.572	Negative charged surface: 163.464	Volume: 239.375
Hydrophobic surface: 271.888	Hydrophilic surface: 215.147

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03168108
PUBCHEM-ZINC04764205