MMsINC Database Search


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MMsINC code: MMs00442116

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])C(Cn1c2c(nc1C)cccc2)C

InChI:

InChI=1/C12H14N2O2/c1-8(12(15)16)7-14-9(2)13-10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6385 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.03086	SlogP: 0.99712	Reactive groups: 0

Topological Properties
Globularity: 0.107754	Sterimol/B1: 2.47626	Sterimol/B2: 2.99118	Sterimol/B3: 3.26516
Sterimol/B4: 6.91096	Sterimol/L: 12.5027

Surface and Volume Properties
Accessible surface: 412.636	Positive charged surface: 228.927	Negative charged surface: 183.708	Volume: 213.375
Hydrophobic surface: 292.293	Hydrophilic surface: 120.343

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:

MMs00442115
ASINEX-ZINC06677759