MMsINC Database Search


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MMsINC code: MMs00047493

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

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

InChI:

InChI=1/C12H10N2O/c1-2-15-12-6-4-3-5-11(12)7-10(8-13)9-14/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7305 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -3.00618	SlogP: 2.51587	Reactive groups: 0

Topological Properties
Globularity: 0.0464141	Sterimol/B1: 2.62839	Sterimol/B2: 3.26097	Sterimol/B3: 4.52386
Sterimol/B4: 6.71701	Sterimol/L: 12.0752

Surface and Volume Properties
Accessible surface: 427.154	Positive charged surface: 242.188	Negative charged surface: 184.966	Volume: 201.75
Hydrophobic surface: 262.862	Hydrophilic surface: 164.292

Pharmacophoric Properties
Hydrogen bond donors: 0	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.