MMsINC Database Search


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MMsINC code: MMs00018500

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

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

InChI:

InChI=1/C14H12N2O/c15-16-13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10H,15H2/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.213 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.96973	SlogP: 2.2323	Reactive groups: 0

Topological Properties
Globularity: 0.0345845	Sterimol/B1: 2.76733	Sterimol/B2: 2.82812	Sterimol/B3: 3.2331
Sterimol/B4: 5.35727	Sterimol/L: 14.3531

Surface and Volume Properties
Accessible surface: 440.378	Positive charged surface: 241.324	Negative charged surface: 199.054	Volume: 221.25
Hydrophobic surface: 351.411	Hydrophilic surface: 88.967

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: no related molecules available.