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MMsINC code: MMs01074182

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

OC(=O)c1cc(N)c(Nc2ccccc2)cc1

InChI:

InChI=1/C13H12N2O2/c14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h1-8,15H,14H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8708 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.69548	SlogP: 2.7106	Reactive groups: 0

Topological Properties
Globularity: 0.0403545	Sterimol/B1: 2.85285	Sterimol/B2: 2.85704	Sterimol/B3: 3.02943
Sterimol/B4: 5.95514	Sterimol/L: 13.6196

Surface and Volume Properties
Accessible surface: 437.285	Positive charged surface: 257.308	Negative charged surface: 179.977	Volume: 216.875
Hydrophobic surface: 271.454	Hydrophilic surface: 165.831

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01074183
CHEMSTAR-ZINC00259285