MMsINC Database Search


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MMsINC code: MMs00084661

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C12H16N2O2/c1-9(2)8-13-14-12(15)10-4-6-11(16-3)7-5-10/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)=68.1475 kcal/mol

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

Topological Properties
Globularity: 0.0356946	Sterimol/B1: 2.37453	Sterimol/B2: 2.95041	Sterimol/B3: 4.8747
Sterimol/B4: 4.93556	Sterimol/L: 16.1867

Surface and Volume Properties
Accessible surface: 482.695	Positive charged surface: 322.918	Negative charged surface: 159.777	Volume: 224.5
Hydrophobic surface: 358.999	Hydrophilic surface: 123.696

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.