MMsINC Database Search


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MMsINC code: MMs00434267

Type: Neutral
Formula: C₁₅H₁₅N₃O₆

SMILES:

O(CC(=O)N)c1ccc(cc1)\C=C\1/NC(=O)N(CC(OC)=O)C/1=O

InChI:

InChI=1/C15H15N3O6/c1-23-13(20)7-18-14(21)11(17-15(18)22)6-9-2-4-10(5-3-9)24-8-12(16)19/h2-6H,7-8H2,1H3,(H2,16,19)(H,17,22)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0089 kcal/mol

Physical Properties
Molecular Weight: 333.3 g/mol	logS: -3.11087	SlogP: -0.3836	Reactive groups: 1

Topological Properties
Globularity: 0.0357529	Sterimol/B1: 2.28596	Sterimol/B2: 2.37993	Sterimol/B3: 3.97022
Sterimol/B4: 9.19969	Sterimol/L: 15.2372

Surface and Volume Properties
Accessible surface: 577.28	Positive charged surface: 383.661	Negative charged surface: 193.619	Volume: 289.75
Hydrophobic surface: 318.062	Hydrophilic surface: 259.218

Pharmacophoric Properties
Hydrogen bond donors: 2	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.