MMsINC Database Search


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MMsINC code: MMs03422793

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(CC)c1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1

InChI:

InChI=1/C15H16N2O3/c1-3-20-15-8-4-12(5-9-15)16-17(18)13-6-10-14(19-2)11-7-13/h4-11H,3H2,1-2H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.331 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -4.03894	SlogP: 4.0196	Reactive groups: 0

Topological Properties
Globularity: 0.00966968	Sterimol/B1: 2.52189	Sterimol/B2: 2.71077	Sterimol/B3: 3.31579
Sterimol/B4: 4.44338	Sterimol/L: 19.1192

Surface and Volume Properties
Accessible surface: 532.563	Positive charged surface: 331.165	Negative charged surface: 201.397	Volume: 264
Hydrophobic surface: 465.485	Hydrophilic surface: 67.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.