MMsINC Database Search


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MMsINC code: MMs01164664

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C12H16N2O2/c1-3-4-8-13-14-12(15)10-6-5-7-11(9-10)16-2/h5-9H,3-4H2,1-2H3,(H,14,15)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2482 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.54498	SlogP: 2.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0161374	Sterimol/B1: 2.55973	Sterimol/B2: 3.40062	Sterimol/B3: 3.4621
Sterimol/B4: 4.58579	Sterimol/L: 17.5131

Surface and Volume Properties
Accessible surface: 484.206	Positive charged surface: 334.617	Negative charged surface: 149.59	Volume: 224.25
Hydrophobic surface: 373.302	Hydrophilic surface: 110.904

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.