MMsINC Database Search


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MMsINC code: MMs02097352

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)C(C)=C

InChI:

InChI=1/C11H10N2O/c1-8(2)11(14)13-10-5-3-9(7-12)4-6-10/h3-6H,1H2,2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6681 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.45108	SlogP: 2.07288	Reactive groups: 0

Topological Properties
Globularity: 0.0256031	Sterimol/B1: 2.4885	Sterimol/B2: 2.76848	Sterimol/B3: 2.93265
Sterimol/B4: 4.71774	Sterimol/L: 14.2759

Surface and Volume Properties
Accessible surface: 404.649	Positive charged surface: 212.411	Negative charged surface: 192.238	Volume: 187.75
Hydrophobic surface: 253.637	Hydrophilic surface: 151.012

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.