MMsINC Database Search


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MMsINC code: MMs00094527

Type: Ionized
Formula: C₁₂H₁₁N₂O₂-

SMILES:

O=C([O-])c1n(cnc1)C(C)c1ccccc1

InChI:

InChI=1/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5124 kcal/mol

Physical Properties
Molecular Weight: 215.232 g/mol	logS: -2.36099	SlogP: 0.9514	Reactive groups: 0

Topological Properties
Globularity: 0.237799	Sterimol/B1: 2.22769	Sterimol/B2: 2.2898	Sterimol/B3: 5.27957
Sterimol/B4: 6.30495	Sterimol/L: 11.4912

Surface and Volume Properties
Accessible surface: 408.501	Positive charged surface: 233.832	Negative charged surface: 174.669	Volume: 209.125
Hydrophobic surface: 291.818	Hydrophilic surface: 116.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00094526
ASINEX-ZINC00227225