MMsINC Database Search


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MMsINC code: MMs02388499

Type: Tautomer
Formula: C₁₄H₁₁NO₂

SMILES:

O=C(\C=C(/O)\c1ncccc1)c1ccccc1

InChI:

InChI=1/C14H11NO2/c16-13(11-6-2-1-3-7-11)10-14(17)12-8-4-5-9-15-12/h1-10,17H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1706 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.53237	SlogP: 2.8634	Reactive groups: 1

Topological Properties
Globularity: 1.25928e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 3.45664
Sterimol/B4: 5.06235	Sterimol/L: 14.6717

Surface and Volume Properties
Accessible surface: 451.278	Positive charged surface: 251.139	Negative charged surface: 200.139	Volume: 219.5
Hydrophobic surface: 375.354	Hydrophilic surface: 75.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs02388497
NCID-ZINC04430796