MMsINC Database Search


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MMsINC code: MMs00093056

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

OC(C)c1nc2c(n1CC(C)=C)cccc2

InChI:

InChI=1/C13H16N2O/c1-9(2)8-15-12-7-5-4-6-11(12)14-13(15)10(3)16/h4-7,10,16H,1,8H2,2-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0398 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.14182	SlogP: 3.0276	Reactive groups: 0

Topological Properties
Globularity: 0.143846	Sterimol/B1: 2.41022	Sterimol/B2: 2.46967	Sterimol/B3: 4.25385
Sterimol/B4: 7.82377	Sterimol/L: 11.376

Surface and Volume Properties
Accessible surface: 438.011	Positive charged surface: 265.923	Negative charged surface: 172.088	Volume: 226
Hydrophobic surface: 310.218	Hydrophilic surface: 127.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.