MMsINC Database Search


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MMsINC code: MMs00284268

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])c1cc2c(nc1C)c(ccc2)C

InChI:

InChI=1/C12H11NO2/c1-7-4-3-5-9-6-10(12(14)15)8(2)13-11(7)9/h3-6H,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4369 kcal/mol

Physical Properties
Molecular Weight: 200.217 g/mol	logS: -2.67713	SlogP: 1.21514	Reactive groups: 0

Topological Properties
Globularity: 0.0216894	Sterimol/B1: 2.07628	Sterimol/B2: 2.38328	Sterimol/B3: 2.40178
Sterimol/B4: 6.77181	Sterimol/L: 11.6874

Surface and Volume Properties
Accessible surface: 389.21	Positive charged surface: 208.981	Negative charged surface: 176.135	Volume: 192.75
Hydrophobic surface: 300.409	Hydrophilic surface: 88.801

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:

MMs00284267
ASINEX-ZINC03055710