MMsINC Database Search


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MMsINC code: MMs02806651

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

o1c2c(nc1C1CCCCC1)cccc2

InChI:

InChI=1/C13H15NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h4-5,8-10H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6144 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -3.85434	SlogP: 3.8755	Reactive groups: 0

Topological Properties
Globularity: 0.0966817	Sterimol/B1: 3.39873	Sterimol/B2: 3.62327	Sterimol/B3: 3.62551
Sterimol/B4: 4.4743	Sterimol/L: 13.7625

Surface and Volume Properties
Accessible surface: 427.788	Positive charged surface: 287.808	Negative charged surface: 139.98	Volume: 209.125
Hydrophobic surface: 394.406	Hydrophilic surface: 33.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.