MMsINC Database Search


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

MMsINC code: MMs03168104

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2983 kcal/mol

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

Topological Properties
Globularity: 0.0550974	Sterimol/B1: 3.22355	Sterimol/B2: 3.56371	Sterimol/B3: 3.58814
Sterimol/B4: 4.82491	Sterimol/L: 15.0025

Surface and Volume Properties
Accessible surface: 484.996	Positive charged surface: 310.91	Negative charged surface: 174.085	Volume: 238.875
Hydrophobic surface: 270.408	Hydrophilic surface: 214.588

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

MMs03168105
PUBCHEM-ZINC04764202