MMsINC Database Search


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MMsINC code: MMs02810746

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])C(C)c1c2ncccc2ccc1

InChI:

InChI=1/C12H11NO2/c1-8(12(14)15)10-6-2-4-9-5-3-7-13-11(9)10/h2-8H,1H3,(H,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1125 kcal/mol

Physical Properties
Molecular Weight: 200.217 g/mol	logS: -2.46651	SlogP: 1.0882	Reactive groups: 0

Topological Properties
Globularity: 0.122578	Sterimol/B1: 2.18733	Sterimol/B2: 3.64105	Sterimol/B3: 5.44777
Sterimol/B4: 6.00278	Sterimol/L: 11.4621

Surface and Volume Properties
Accessible surface: 397.102	Positive charged surface: 221.481	Negative charged surface: 169.782	Volume: 194.25
Hydrophobic surface: 290.723	Hydrophilic surface: 106.379

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:

MMs02810745
PUBCHEM-ZINC01470771