MMsINC Database Search


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MMsINC code: MMs02285255

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

O1CCCC1C(O)C1=CNC(=O)NC1=O

InChI:

InChI=1/C9H12N2O4/c12-7(6-2-1-3-15-6)5-4-10-9(14)11-8(5)13/h4,6-7,12H,1-3H2,(H2,10,11,13,14)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8516 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -0.91512	SlogP: -0.7504	Reactive groups: 0

Topological Properties
Globularity: 0.111175	Sterimol/B1: 2.52812	Sterimol/B2: 2.91521	Sterimol/B3: 3.96099
Sterimol/B4: 5.04674	Sterimol/L: 12.2132

Surface and Volume Properties
Accessible surface: 380.839	Positive charged surface: 267.453	Negative charged surface: 113.385	Volume: 183.625
Hydrophobic surface: 211.766	Hydrophilic surface: 169.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.