MMsINC Database Search


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MMsINC code: MMs03149380

Type: Neutral
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)=71.3251 kcal/mol

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

Topological Properties
Globularity: 3.01676e-07	Sterimol/B1: 2.1002	Sterimol/B2: 2.1004	Sterimol/B3: 3.48341
Sterimol/B4: 4.38827	Sterimol/L: 15.87

Surface and Volume Properties
Accessible surface: 461.363	Positive charged surface: 265.43	Negative charged surface: 195.933	Volume: 224.5
Hydrophobic surface: 395.595	Hydrophilic surface: 65.768

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

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Ions/Tautomers related molecules

MMs03149381
PUBCHEM-ZINC04663389