MMsINC Database Search


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MMsINC code: MMs03392526

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

ON\C(=C/c1ncccc1)\c1ccccc1

InChI:

InChI=1/C13H12N2O/c16-15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-10,15-16H/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1914 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.08724	SlogP: 2.5585	Reactive groups: 0

Topological Properties
Globularity: 0.129821	Sterimol/B1: 2.52467	Sterimol/B2: 3.32959	Sterimol/B3: 3.40888
Sterimol/B4: 8.36867	Sterimol/L: 10.8196

Surface and Volume Properties
Accessible surface: 420.352	Positive charged surface: 263.313	Negative charged surface: 157.039	Volume: 212.625
Hydrophobic surface: 336.632	Hydrophilic surface: 83.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.