MMsINC Database Search


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MMsINC code: MMs02696470

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)C1CC1

InChI:

InChI=1/C11H10N2O/c12-7-8-1-5-10(6-2-8)13-11(14)9-3-4-9/h1-2,5-6,9H,3-4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0167 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.24676	SlogP: 1.90678	Reactive groups: 0

Topological Properties
Globularity: 0.0430327	Sterimol/B1: 2.78931	Sterimol/B2: 2.9589	Sterimol/B3: 3.1272
Sterimol/B4: 4.86469	Sterimol/L: 14.2792

Surface and Volume Properties
Accessible surface: 411.938	Positive charged surface: 230.966	Negative charged surface: 180.972	Volume: 186
Hydrophobic surface: 248.068	Hydrophilic surface: 163.87

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.