MMsINC Database Search


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MMsINC code: MMs01658530

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)C(C#N)C

InChI:

InChI=1/C12H10N2O2/c1-8(6-13)16-12(15)10-7-14-11-5-3-2-4-9(10)11/h2-5,7-8,14H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0913 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.76109	SlogP: 2.23678	Reactive groups: 0

Topological Properties
Globularity: 0.0433557	Sterimol/B1: 2.09705	Sterimol/B2: 3.51023	Sterimol/B3: 4.48367
Sterimol/B4: 4.95996	Sterimol/L: 13.9973

Surface and Volume Properties
Accessible surface: 432.536	Positive charged surface: 229.701	Negative charged surface: 197.082	Volume: 205
Hydrophobic surface: 255.195	Hydrophilic surface: 177.341

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