MMsINC Database Search


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MMsINC code: MMs02191029

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

Oc1c2nc(ccc2c(cc1C)C)\C=N\O

InChI:

InChI=1/C12H12N2O2/c1-7-5-8(2)12(15)11-10(7)4-3-9(14-11)6-13-16/h3-6,15-16H,1-2H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4205 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.22011	SlogP: 2.36534	Reactive groups: 0

Topological Properties
Globularity: 0.0166703	Sterimol/B1: 2.14397	Sterimol/B2: 2.39004	Sterimol/B3: 2.50325
Sterimol/B4: 7.25336	Sterimol/L: 12.821

Surface and Volume Properties
Accessible surface: 433.638	Positive charged surface: 269.081	Negative charged surface: 159.247	Volume: 209.125
Hydrophobic surface: 271.251	Hydrophilic surface: 162.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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.