MMsINC Database Search


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MMsINC code: MMs00412752

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

o1cccc1C(=O)Nc1ccc(cc1N)C

InChI:

InChI=1/C12H12N2O2/c1-8-4-5-10(9(13)7-8)14-12(15)11-3-2-6-16-11/h2-7H,13H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5794 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -3.30124	SlogP: 2.42252	Reactive groups: 0

Topological Properties
Globularity: 0.0126283	Sterimol/B1: 2.47696	Sterimol/B2: 2.49695	Sterimol/B3: 3.22436
Sterimol/B4: 5.21963	Sterimol/L: 14.5704

Surface and Volume Properties
Accessible surface: 438.392	Positive charged surface: 249.6	Negative charged surface: 188.792	Volume: 208.875
Hydrophobic surface: 339.312	Hydrophilic surface: 99.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.