MMsINC Database Search


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MMsINC code: MMs02791706

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])Cc1ccccc1-c1cc(NC)ccc1

InChI:

InChI=1/C15H15NO2/c1-16-13-7-4-6-11(9-13)14-8-3-2-5-12(14)10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6529 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.89904	SlogP: 1.68767	Reactive groups: 0

Topological Properties
Globularity: 0.133079	Sterimol/B1: 2.82807	Sterimol/B2: 4.03664	Sterimol/B3: 4.47611
Sterimol/B4: 6.21452	Sterimol/L: 13.3716

Surface and Volume Properties
Accessible surface: 466.875	Positive charged surface: 283.548	Negative charged surface: 182.207	Volume: 243.875
Hydrophobic surface: 368.71	Hydrophilic surface: 98.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02791705
PUBCHEM-ZINC01257495