MMsINC Database Search


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MMsINC code: MMs00501146

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O(N=C1CCCC1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H12N2O4/c15-12(18-13-10-3-1-2-4-10)9-5-7-11(8-6-9)14(16)17/h5-8H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8654 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -3.31957	SlogP: 2.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0162034	Sterimol/B1: 2.74447	Sterimol/B2: 2.79253	Sterimol/B3: 2.92414
Sterimol/B4: 5.62619	Sterimol/L: 15.9867

Surface and Volume Properties
Accessible surface: 468.169	Positive charged surface: 251.475	Negative charged surface: 216.694	Volume: 222.5
Hydrophobic surface: 325.579	Hydrophilic surface: 142.59

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.