MMsINC Database Search


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MMsINC code: MMs02637856

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)N(C)C)c1C

InChI:

InChI=1/C13H14N2O2/c1-9-11(13(16)15(2)3)12(14-17-9)10-7-5-4-6-8-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3369 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.77994	SlogP: 2.35182	Reactive groups: 0

Topological Properties
Globularity: 0.10856	Sterimol/B1: 2.64139	Sterimol/B2: 3.54373	Sterimol/B3: 3.62227
Sterimol/B4: 6.83229	Sterimol/L: 11.8056

Surface and Volume Properties
Accessible surface: 435.351	Positive charged surface: 261.927	Negative charged surface: 173.424	Volume: 227.25
Hydrophobic surface: 383.017	Hydrophilic surface: 52.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.