MMsINC Database Search


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

MMsINC code: MMs00850823

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O1CCCC1CNC(=O)CN1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C15H17N3O4/c19-13(16-8-10-4-3-7-22-10)9-18-14(20)11-5-1-2-6-12(11)17-15(18)21/h1-2,5-6,10H,3-4,7-9H2,(H,16,19)(H,17,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5853 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.6995	SlogP: 0.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0489713	Sterimol/B1: 2.46275	Sterimol/B2: 3.16366	Sterimol/B3: 3.97975
Sterimol/B4: 6.27339	Sterimol/L: 17.7138

Surface and Volume Properties
Accessible surface: 541.407	Positive charged surface: 365.706	Negative charged surface: 175.701	Volume: 274.375
Hydrophobic surface: 392.749	Hydrophilic surface: 148.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.