MMsINC Database Search


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MMsINC code: MMs01245813

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

Oc1ccccc1C(=O)NN\C=C/C(C)C

InChI:

InChI=1/C12H16N2O2/c1-9(2)7-8-13-14-12(16)10-5-3-4-6-11(10)15/h3-9,13,15H,1-2H3,(H,14,16)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8011 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.17672	SlogP: 1.7963	Reactive groups: 0

Topological Properties
Globularity: 0.0417814	Sterimol/B1: 2.27689	Sterimol/B2: 4.0519	Sterimol/B3: 4.13008
Sterimol/B4: 4.88403	Sterimol/L: 14.9473

Surface and Volume Properties
Accessible surface: 469.909	Positive charged surface: 288.086	Negative charged surface: 181.824	Volume: 224.25
Hydrophobic surface: 326.4	Hydrophilic surface: 143.509

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