MMsINC Database Search


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MMsINC code: MMs02547075

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])Cc1ccccc1-c1cccnc1

InChI:

InChI=1/C13H11NO2/c15-13(16)8-10-4-1-2-6-12(10)11-5-3-7-14-9-11/h1-7,9H,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5843 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -2.84444	SlogP: 1.04097	Reactive groups: 0

Topological Properties
Globularity: 0.128383	Sterimol/B1: 3.24309	Sterimol/B2: 3.25978	Sterimol/B3: 3.41173
Sterimol/B4: 6.48533	Sterimol/L: 11.9405

Surface and Volume Properties
Accessible surface: 408.347	Positive charged surface: 228.662	Negative charged surface: 178.201	Volume: 206.625
Hydrophobic surface: 311.999	Hydrophilic surface: 96.348

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:

MMs02547074
OAKWOOD-ZINC02581092