MMsINC Database Search


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MMsINC code: MMs00056857

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(C)c1c2c(cccc2)c(cc1)/C(=N/O)/N

InChI:

InChI=1/C12H12N2O2/c1-16-11-7-6-10(12(13)14-15)8-4-2-3-5-9(8)11/h2-7,15H,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5876 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -3.38048	SlogP: 1.9429	Reactive groups: 0

Topological Properties
Globularity: 0.0963303	Sterimol/B1: 2.95501	Sterimol/B2: 3.61146	Sterimol/B3: 3.64066
Sterimol/B4: 6.66064	Sterimol/L: 11.9834

Surface and Volume Properties
Accessible surface: 423.914	Positive charged surface: 280.471	Negative charged surface: 133.183	Volume: 206
Hydrophobic surface: 289.09	Hydrophilic surface: 134.824

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.