MMsINC Database Search


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MMsINC code: MMs00139684

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C(CC)c1c2c(n(c1)CC(=O)N)cccc2

InChI:

InChI=1/C13H14N2O2/c1-2-12(16)10-7-15(8-13(14)17)11-6-4-3-5-9(10)11/h3-7H,2,8H2,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0401 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.36139	SlogP: 1.9857	Reactive groups: 0

Topological Properties
Globularity: 0.0538919	Sterimol/B1: 2.94206	Sterimol/B2: 3.24868	Sterimol/B3: 3.6614
Sterimol/B4: 7.00186	Sterimol/L: 12.5698

Surface and Volume Properties
Accessible surface: 455.384	Positive charged surface: 281.273	Negative charged surface: 167.853	Volume: 224.375
Hydrophobic surface: 294.574	Hydrophilic surface: 160.81

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.