MMsINC Database Search


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MMsINC code: MMs03172460

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(C)c1cc(N=Nc2ccccc2)ccc1

InChI:

InChI=1/C14H12N2O/c1-11(17)12-6-5-9-14(10-12)16-15-13-7-3-2-4-8-13/h2-10H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4903 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.58995	SlogP: 4.3046	Reactive groups: 0

Topological Properties
Globularity: 0.00343651	Sterimol/B1: 2.37493	Sterimol/B2: 2.37518	Sterimol/B3: 3.41913
Sterimol/B4: 5.31422	Sterimol/L: 15.7571

Surface and Volume Properties
Accessible surface: 464.722	Positive charged surface: 244.804	Negative charged surface: 219.919	Volume: 226
Hydrophobic surface: 424.537	Hydrophilic surface: 40.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.