MMsINC Database Search


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MMsINC code: MMs00024430

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O=Cc1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C12H14N2O3/c15-9-10-4-5-11(12(8-10)14(16)17)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.87 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.86278	SlogP: 2.3976	Reactive groups: 1

Topological Properties
Globularity: 0.122628	Sterimol/B1: 2.49247	Sterimol/B2: 3.60473	Sterimol/B3: 3.63591
Sterimol/B4: 6.73816	Sterimol/L: 13.0635

Surface and Volume Properties
Accessible surface: 423.016	Positive charged surface: 266.293	Negative charged surface: 156.723	Volume: 217.25
Hydrophobic surface: 285.724	Hydrophilic surface: 137.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.