MMsINC Database Search


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MMsINC code: MMs01228681

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

O=C1N(CCC1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H10N2O4/c14-10-2-1-7-12(10)11(15)8-3-5-9(6-4-8)13(16)17/h3-6H,1-2,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.385 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -2.83509	SlogP: 1.3574	Reactive groups: 0

Topological Properties
Globularity: 0.0444512	Sterimol/B1: 2.69024	Sterimol/B2: 2.92555	Sterimol/B3: 3.01971
Sterimol/B4: 5.39732	Sterimol/L: 13.5322

Surface and Volume Properties
Accessible surface: 409.974	Positive charged surface: 200.211	Negative charged surface: 209.762	Volume: 199.875
Hydrophobic surface: 251.289	Hydrophilic surface: 158.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.