MMsINC Database Search


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MMsINC code: MMs01120013

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C(/C)\c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O2/c1-11-3-5-13(6-4-11)12(2)17-18-16(20)14-7-9-15(19)10-8-14/h3-10,19H,1-2H3,(H,18,20)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.597 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.95628	SlogP: 2.85462	Reactive groups: 0

Topological Properties
Globularity: 0.0364792	Sterimol/B1: 2.02603	Sterimol/B2: 2.77327	Sterimol/B3: 2.94385
Sterimol/B4: 9.0028	Sterimol/L: 13.6286

Surface and Volume Properties
Accessible surface: 516.521	Positive charged surface: 294.678	Negative charged surface: 221.843	Volume: 265.125
Hydrophobic surface: 404.034	Hydrophilic surface: 112.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.