MMsINC Database Search


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MMsINC code: MMs03149381

Type: Tautomer
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(\C=C/Nc1ccncc1)c1ccccc1

InChI:

InChI=1/C14H12N2O/c17-14(12-4-2-1-3-5-12)8-11-16-13-6-9-15-10-7-13/h1-11H,(H,15,16)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3368 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.29502	SlogP: 2.8901	Reactive groups: 1

Topological Properties
Globularity: 0.00233876	Sterimol/B1: 2.2293	Sterimol/B2: 2.34924	Sterimol/B3: 3.63036
Sterimol/B4: 3.6337	Sterimol/L: 15.5313

Surface and Volume Properties
Accessible surface: 451.109	Positive charged surface: 265.224	Negative charged surface: 185.886	Volume: 224.875
Hydrophobic surface: 404.34	Hydrophilic surface: 46.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03149380
PUBCHEM-ZINC04663389