MMsINC Database Search


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MMsINC code: MMs00657091

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C(C)c1c2c(n(CC(=O)N)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7861 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.47301	SlogP: 1.90402	Reactive groups: 0

Topological Properties
Globularity: 0.126245	Sterimol/B1: 2.02286	Sterimol/B2: 2.44802	Sterimol/B3: 4.1825
Sterimol/B4: 8.50196	Sterimol/L: 11.6618

Surface and Volume Properties
Accessible surface: 446.56	Positive charged surface: 257.913	Negative charged surface: 184.18	Volume: 224.25
Hydrophobic surface: 308.936	Hydrophilic surface: 137.624

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.