MMsINC Database Search


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MMsINC code: MMs02382909

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O=C(Nc1c2c(CCCC2)c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C12H14N2O3/c1-8(15)13-11-6-7-12(14(16)17)10-5-3-2-4-9(10)11/h6-7H,2-5H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.048 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -3.6339	SlogP: 2.43194	Reactive groups: 0

Topological Properties
Globularity: 0.0536221	Sterimol/B1: 2.78748	Sterimol/B2: 3.04953	Sterimol/B3: 4.62396
Sterimol/B4: 5.65386	Sterimol/L: 12.3701

Surface and Volume Properties
Accessible surface: 428.599	Positive charged surface: 249.017	Negative charged surface: 179.582	Volume: 215.375
Hydrophobic surface: 314.635	Hydrophilic surface: 113.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.