MMsINC Database Search


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MMsINC code: MMs01972730

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(Nc1ccccc1C#N)C1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5255 kcal/mol

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

Topological Properties
Globularity: 0.0483447	Sterimol/B1: 2.98718	Sterimol/B2: 3.10001	Sterimol/B3: 3.49218
Sterimol/B4: 6.15925	Sterimol/L: 12.3826

Surface and Volume Properties
Accessible surface: 403.868	Positive charged surface: 223.544	Negative charged surface: 180.325	Volume: 188.5
Hydrophobic surface: 256.417	Hydrophilic surface: 147.451

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.