MMsINC Database Search


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

MMsINC code: MMs00181914

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

Oc1ccc(cc1)CCNC(=O)C=1NC(=O)NC(=O)C=1

InChI:

InChI=1/C13H13N3O4/c17-9-3-1-8(2-4-9)5-6-14-12(19)10-7-11(18)16-13(20)15-10/h1-4,7,17H,5-6H2,(H,14,19)(H2,15,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.77625 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.35184	SlogP: -0.22583	Reactive groups: 0

Topological Properties
Globularity: 0.0471096	Sterimol/B1: 2.42253	Sterimol/B2: 3.98925	Sterimol/B3: 4.15828
Sterimol/B4: 4.82216	Sterimol/L: 17.0896

Surface and Volume Properties
Accessible surface: 501.658	Positive charged surface: 289.396	Negative charged surface: 212.262	Volume: 242.75
Hydrophobic surface: 251.084	Hydrophilic surface: 250.574

Pharmacophoric Properties
Hydrogen bond donors: 4	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.