MMsINC Database Search


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MMsINC code: MMs00445549

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)/t7-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.68 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.07512	SlogP: 1.92327	Reactive groups: 0

Topological Properties
Globularity: 0.0547111	Sterimol/B1: 2.14953	Sterimol/B2: 2.53348	Sterimol/B3: 3.35921
Sterimol/B4: 7.26364	Sterimol/L: 12.7793

Surface and Volume Properties
Accessible surface: 431.613	Positive charged surface: 265.967	Negative charged surface: 160.786	Volume: 219.875
Hydrophobic surface: 282.715	Hydrophilic surface: 148.898

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.