MMsINC Database Search


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MMsINC code: MMs03891557

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1CCCC)C

InChI:

InChI=1/C12H16N2O3/c1-3-4-6-10-11(13-9(2)15)7-5-8-12(10)14(16)17/h5,7-8H,3-4,6H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3865 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -4.09069	SlogP: 2.89577	Reactive groups: 0

Topological Properties
Globularity: 0.0998749	Sterimol/B1: 2.11123	Sterimol/B2: 3.82505	Sterimol/B3: 3.94043
Sterimol/B4: 7.42928	Sterimol/L: 11.6574

Surface and Volume Properties
Accessible surface: 461.9	Positive charged surface: 261.719	Negative charged surface: 200.18	Volume: 227.125
Hydrophobic surface: 337.793	Hydrophilic surface: 124.107

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.