MMsINC Database Search


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MMsINC code: MMs01370077

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

O1CCC2(NC(=O)N(CC(=O)N)C2=O)c2c1cccc2

InChI:

InChI=1/C13H13N3O4/c14-10(17)7-16-11(18)13(15-12(16)19)5-6-20-9-4-2-1-3-8(9)13/h1-4H,5-7H2,(H2,14,17)(H,15,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4003 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.48194	SlogP: 0.013	Reactive groups: 0

Topological Properties
Globularity: 0.0944926	Sterimol/B1: 2.55513	Sterimol/B2: 3.59434	Sterimol/B3: 4.23703
Sterimol/B4: 7.43172	Sterimol/L: 13.7034

Surface and Volume Properties
Accessible surface: 461.201	Positive charged surface: 283.762	Negative charged surface: 177.439	Volume: 236.75
Hydrophobic surface: 259.53	Hydrophilic surface: 201.671

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

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Ions/Tautomers related molecules: no related molecules available.