MMsINC Database Search


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

MMsINC code: MMs02082553

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C(=O)NCCC

InChI:

InChI=1/C13H17N3O3/c1-3-8-14-12(18)13(19)16-11-6-4-10(5-7-11)15-9(2)17/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,17)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1501 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.49797	SlogP: 1.1097	Reactive groups: 0

Topological Properties
Globularity: 0.0227541	Sterimol/B1: 2.79307	Sterimol/B2: 3.13911	Sterimol/B3: 3.42798
Sterimol/B4: 4.45379	Sterimol/L: 19.0113

Surface and Volume Properties
Accessible surface: 533.515	Positive charged surface: 346.44	Negative charged surface: 187.075	Volume: 252.875
Hydrophobic surface: 357.113	Hydrophilic surface: 176.402

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.