MMsINC Database Search


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MMsINC code: MMs00080824

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

o1c(ccc1\C=C(\C(=O)N)/C#N)-c1ccccc1

InChI:

InChI=1/C14H10N2O2/c15-9-11(14(16)17)8-12-6-7-13(18-12)10-4-2-1-3-5-10/h1-8H,(H2,16,17)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8623 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -4.67653	SlogP: 2.33888	Reactive groups: 1

Topological Properties
Globularity: 1.34531e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09875	Sterimol/B3: 3.2455
Sterimol/B4: 6.29677	Sterimol/L: 14.4365

Surface and Volume Properties
Accessible surface: 450.845	Positive charged surface: 234.386	Negative charged surface: 216.459	Volume: 225.875
Hydrophobic surface: 295.082	Hydrophilic surface: 155.763

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.