MMsINC Database Search


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MMsINC code: MMs02792256

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])Cc1cc(ccc1)-c1cc(NC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1465 kcal/mol

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

Topological Properties
Globularity: 0.0567166	Sterimol/B1: 2.72732	Sterimol/B2: 3.29546	Sterimol/B3: 3.54844
Sterimol/B4: 5.92338	Sterimol/L: 14.2944

Surface and Volume Properties
Accessible surface: 478.718	Positive charged surface: 284.36	Negative charged surface: 190.347	Volume: 242.375
Hydrophobic surface: 369.38	Hydrophilic surface: 109.338

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:

MMs02792255
PUBCHEM-ZINC01259148