MMsINC Database Search


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MMsINC code: MMs00043504

Type: Ionized
Formula: C₁₂H₁₁N₂O₂-

SMILES:

O=C([O-])c1c(n(nc1C)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8412 kcal/mol

Physical Properties
Molecular Weight: 215.232 g/mol	logS: -2.39542	SlogP: 0.85264	Reactive groups: 0

Topological Properties
Globularity: 0.0309765	Sterimol/B1: 2.37638	Sterimol/B2: 2.4752	Sterimol/B3: 2.80258
Sterimol/B4: 6.42184	Sterimol/L: 13.0688

Surface and Volume Properties
Accessible surface: 416.803	Positive charged surface: 215.82	Negative charged surface: 200.984	Volume: 208
Hydrophobic surface: 321.424	Hydrophilic surface: 95.379

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

search links for this molecule:

Parent related molecule:

MMs00043503
APOLLO-ZINC00140432