MMsINC Database Search


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MMsINC code: MMs00812931

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(C(/C(=N\O)/N)C)c1ccccc1CC=C

InChI:

InChI=1/C12H16N2O2/c1-3-6-10-7-4-5-8-11(10)16-9(2)12(13)14-15/h3-5,7-9,15H,1,6H2,2H3,(H2,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0904 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -3.01441	SlogP: 1.92877	Reactive groups: 0

Topological Properties
Globularity: 0.11376	Sterimol/B1: 2.40718	Sterimol/B2: 3.75744	Sterimol/B3: 4.15888
Sterimol/B4: 6.75254	Sterimol/L: 12.2555

Surface and Volume Properties
Accessible surface: 454.844	Positive charged surface: 284.417	Negative charged surface: 170.428	Volume: 225.75
Hydrophobic surface: 265.474	Hydrophilic surface: 189.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.