MMsINC Database Search


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MMsINC code: MMs00000684

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C#N)c1)CC

InChI:

InChI=1/C12H10N2O2/c1-2-16-12(15)11-6-9-5-8(7-13)3-4-10(9)14-11/h3-6,14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5221 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.88757	SlogP: 2.21628	Reactive groups: 0

Topological Properties
Globularity: 0.0091115	Sterimol/B1: 2.3752	Sterimol/B2: 2.37623	Sterimol/B3: 3.3758
Sterimol/B4: 4.81738	Sterimol/L: 16.1893

Surface and Volume Properties
Accessible surface: 438.986	Positive charged surface: 249.748	Negative charged surface: 183.883	Volume: 208.125
Hydrophobic surface: 266.724	Hydrophilic surface: 172.262

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.