MMsINC Database Search


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MMsINC code: MMs01128994

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\CC(C)C

InChI:

InChI=1/C12H16N2O2/c1-9(2)7-8-13-14-12(16)10-3-5-11(15)6-4-10/h3-6,8-9,15H,7H2,1-2H3,(H,14,16)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1977 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.64787	SlogP: 2.1539	Reactive groups: 0

Topological Properties
Globularity: 0.0405543	Sterimol/B1: 3.2556	Sterimol/B2: 3.80644	Sterimol/B3: 3.91151
Sterimol/B4: 4.00873	Sterimol/L: 16.2293

Surface and Volume Properties
Accessible surface: 476.287	Positive charged surface: 304.281	Negative charged surface: 172.006	Volume: 224.75
Hydrophobic surface: 313.106	Hydrophilic surface: 163.181

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.