MMsINC Database Search


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MMsINC code: MMs03465258

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

Oc1ccccc1\C=N\CCC

InChI:

InChI=1/C10H13NO/c1-2-7-11-8-9-5-3-4-6-10(9)12/h3-6,8,12H,2,7H2,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6135 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.65279	SlogP: 2.2211	Reactive groups: 0

Topological Properties
Globularity: 0.0359322	Sterimol/B1: 2.60029	Sterimol/B2: 3.41485	Sterimol/B3: 3.84038
Sterimol/B4: 3.87191	Sterimol/L: 13.2587

Surface and Volume Properties
Accessible surface: 396.172	Positive charged surface: 273.857	Negative charged surface: 122.315	Volume: 177.625
Hydrophobic surface: 318.787	Hydrophilic surface: 77.385

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.