MMsINC Database Search


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MMsINC code: MMs01747556

Type: Neutral
Formula: C₁₄H₁₃N₃O₆

SMILES:

O=C1NC(=O)NC(=O)C1C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C14H13N3O6/c1-2-23-13(21)7-3-5-8(6-4-7)15-10(18)9-11(19)16-14(22)17-12(9)20/h3-6,9H,2H2,1H3,(H,15,18)(H2,16,17,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.49604 kcal/mol

Physical Properties
Molecular Weight: 319.273 g/mol	logS: -2.98964	SlogP: -0.216	Reactive groups: 0

Topological Properties
Globularity: 0.0376373	Sterimol/B1: 3.38544	Sterimol/B2: 3.62341	Sterimol/B3: 4.0467
Sterimol/B4: 4.32619	Sterimol/L: 18.3293

Surface and Volume Properties
Accessible surface: 539.052	Positive charged surface: 316.183	Negative charged surface: 222.869	Volume: 267
Hydrophobic surface: 258.149	Hydrophilic surface: 280.903

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.