MMsINC Database Search


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MMsINC code: MMs00739551

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(CCO)c1ccccc1C=C(C#N)C#N

InChI:

InChI=1/C12H10N2O2/c13-8-10(9-14)7-11-3-1-2-4-12(11)16-6-5-15/h1-4,7,15H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1876 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.47643	SlogP: 1.48827	Reactive groups: 0

Topological Properties
Globularity: 0.0541511	Sterimol/B1: 2.44131	Sterimol/B2: 3.02609	Sterimol/B3: 3.59688
Sterimol/B4: 8.65863	Sterimol/L: 12.0974

Surface and Volume Properties
Accessible surface: 443.808	Positive charged surface: 264.748	Negative charged surface: 179.061	Volume: 208
Hydrophobic surface: 249.106	Hydrophilic surface: 194.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.