MMsINC Database Search


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MMsINC code: MMs02648227

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

O=C1NC(=O)NC(Nc2ccc(cc2)C(OCC)=O)=C1

InChI:

InChI=1/C13H13N3O4/c1-2-20-12(18)8-3-5-9(6-4-8)14-10-7-11(17)16-13(19)15-10/h3-7H,2H2,1H3,(H3,14,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9199 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -3.06755	SlogP: 0.956	Reactive groups: 0

Topological Properties
Globularity: 0.026247	Sterimol/B1: 2.54545	Sterimol/B2: 2.94818	Sterimol/B3: 3.28278
Sterimol/B4: 6.3664	Sterimol/L: 16.6468

Surface and Volume Properties
Accessible surface: 501.871	Positive charged surface: 299.252	Negative charged surface: 202.619	Volume: 242.25
Hydrophobic surface: 270.907	Hydrophilic surface: 230.964

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

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Ions/Tautomers related molecules: no related molecules available.