MMsINC Database Search


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MMsINC code: MMs01530180

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\CCCC

InChI:

InChI=1/C12H16N2O2/c1-2-3-6-9-13-14-12(16)10-7-4-5-8-11(10)15/h4-5,7-9,15H,2-3,6H2,1H3,(H,14,16)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6389 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.64787	SlogP: 2.298	Reactive groups: 0

Topological Properties
Globularity: 0.0269708	Sterimol/B1: 2.51087	Sterimol/B2: 3.89407	Sterimol/B3: 4.2799
Sterimol/B4: 4.547	Sterimol/L: 16.8554

Surface and Volume Properties
Accessible surface: 484.926	Positive charged surface: 321.218	Negative charged surface: 163.709	Volume: 223.125
Hydrophobic surface: 345.251	Hydrophilic surface: 139.675

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.