MMsINC Database Search


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MMsINC code: MMs02285256

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)=1.71837 kcal/mol

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

Topological Properties
Globularity: 0.164341	Sterimol/B1: 2.35658	Sterimol/B2: 3.19237	Sterimol/B3: 4.54525
Sterimol/B4: 4.62522	Sterimol/L: 12.2772

Surface and Volume Properties
Accessible surface: 383.675	Positive charged surface: 262.401	Negative charged surface: 121.274	Volume: 183.5
Hydrophobic surface: 201.429	Hydrophilic surface: 182.246

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.