MMsINC Database Search


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MMsINC code: MMs00255916

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(C(=O)c1cc2c(nc1N)cccc2)CC

InChI:

InChI=1/C12H12N2O2/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)14-11(9)13/h3-7H,2H2,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2129 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.7145	SlogP: 1.9937	Reactive groups: 0

Topological Properties
Globularity: 0.0109368	Sterimol/B1: 2.4227	Sterimol/B2: 2.52653	Sterimol/B3: 2.80258
Sterimol/B4: 6.68612	Sterimol/L: 14.2755

Surface and Volume Properties
Accessible surface: 431.907	Positive charged surface: 280.756	Negative charged surface: 145.744	Volume: 207.625
Hydrophobic surface: 294.975	Hydrophilic surface: 136.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.