MMsINC Database Search


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MMsINC code: MMs00104636

Type: Ionized
Formula: C₁₀H₉N₂O₂-

SMILES:

O=C([O-])C(n1c2c(nc1)cccc2)C

InChI:

InChI=1/C10H10N2O2/c1-7(10(13)14)12-6-11-8-4-2-3-5-9(8)12/h2-7H,1H3,(H,13,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1291 kcal/mol

Physical Properties
Molecular Weight: 189.194 g/mol	logS: -2.28209	SlogP: 0.4427	Reactive groups: 0

Topological Properties
Globularity: 0.128649	Sterimol/B1: 2.26839	Sterimol/B2: 3.19076	Sterimol/B3: 4.60591
Sterimol/B4: 5.43157	Sterimol/L: 11.4162

Surface and Volume Properties
Accessible surface: 377.418	Positive charged surface: 198.062	Negative charged surface: 179.356	Volume: 177
Hydrophobic surface: 250.634	Hydrophilic surface: 126.784

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:

MMs00104635
ASINEX-ZINC00271402