MMsINC Database Search


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MMsINC code: MMs00004314

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(Nc1ccc(N)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4586 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -3.07575	SlogP: 2.5211	Reactive groups: 0

Topological Properties
Globularity: 0.0122493	Sterimol/B1: 2.41771	Sterimol/B2: 2.62073	Sterimol/B3: 3.60814
Sterimol/B4: 3.95279	Sterimol/L: 15.0354

Surface and Volume Properties
Accessible surface: 438.6	Positive charged surface: 250.982	Negative charged surface: 187.618	Volume: 210.5
Hydrophobic surface: 340.555	Hydrophilic surface: 98.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.