MMsINC Database Search


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MMsINC code: MMs03203875

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)c1cccc(Cc2[nH]cnc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3641 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.38827	SlogP: 2.00709	Reactive groups: 0

Topological Properties
Globularity: 0.144245	Sterimol/B1: 2.29987	Sterimol/B2: 2.63677	Sterimol/B3: 4.1731
Sterimol/B4: 6.5045	Sterimol/L: 11.7573

Surface and Volume Properties
Accessible surface: 408.72	Positive charged surface: 284.261	Negative charged surface: 124.459	Volume: 207.125
Hydrophobic surface: 285.187	Hydrophilic surface: 123.533

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.