MMsINC Database Search


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MMsINC code: MMs02108451

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C(c1ccccc1C)c1cc([nH]c1)C(=O)N

InChI:

InChI=1/C13H12N2O2/c1-8-4-2-3-5-10(8)12(16)9-6-11(13(14)17)15-7-9/h2-7,15H,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.418 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.77987	SlogP: 1.65302	Reactive groups: 0

Topological Properties
Globularity: 0.12121	Sterimol/B1: 2.28635	Sterimol/B2: 3.49297	Sterimol/B3: 3.92798
Sterimol/B4: 6.08868	Sterimol/L: 14.0626

Surface and Volume Properties
Accessible surface: 435.877	Positive charged surface: 238.004	Negative charged surface: 197.873	Volume: 218.375
Hydrophobic surface: 256.788	Hydrophilic surface: 179.089

Pharmacophoric Properties
Hydrogen bond donors: 2	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.