MMsINC Database Search


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MMsINC code: MMs00045548

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O\N=C(/c1ccccc1N)\c1ccccc1

InChI:

InChI=1/C13H12N2O/c14-12-9-5-4-8-11(12)13(15-16)10-6-2-1-3-7-10/h1-9,16H,14H2/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4925 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.99379	SlogP: 2.4954	Reactive groups: 0

Topological Properties
Globularity: 0.211557	Sterimol/B1: 2.60893	Sterimol/B2: 2.85274	Sterimol/B3: 4.46641
Sterimol/B4: 6.60185	Sterimol/L: 12.2367

Surface and Volume Properties
Accessible surface: 424.39	Positive charged surface: 249.305	Negative charged surface: 175.084	Volume: 210.625
Hydrophobic surface: 315.692	Hydrophilic surface: 108.698

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.