MMsINC Database Search


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

MMsINC code: MMs00751946

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

o1cccc1CNC(=O)C(=O)NCc1ccncc1

InChI:

InChI=1/C13H13N3O3/c17-12(15-8-10-3-5-14-6-4-10)13(18)16-9-11-2-1-7-19-11/h1-7H,8-9H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8825 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -1.96491	SlogP: 1.14	Reactive groups: 0

Topological Properties
Globularity: 0.0440208	Sterimol/B1: 2.93222	Sterimol/B2: 3.20672	Sterimol/B3: 3.94368
Sterimol/B4: 4.07873	Sterimol/L: 16.9794

Surface and Volume Properties
Accessible surface: 509.484	Positive charged surface: 318.532	Negative charged surface: 190.951	Volume: 241.625
Hydrophobic surface: 366.666	Hydrophilic surface: 142.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.