MMsINC Database Search


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MMsINC code: MMs01169040

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N\N=C\C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9443 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.23153	SlogP: 2.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0333263	Sterimol/B1: 2.3746	Sterimol/B2: 3.76981	Sterimol/B3: 4.29066
Sterimol/B4: 4.87393	Sterimol/L: 16.4182

Surface and Volume Properties
Accessible surface: 481.953	Positive charged surface: 323.526	Negative charged surface: 158.427	Volume: 225.375
Hydrophobic surface: 357.641	Hydrophilic surface: 124.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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.