MMsINC Database Search


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MMsINC code: MMs00272022

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(NCc1ccncc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H16N2O/c22-19(21-14-15-10-12-20-13-11-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13H,14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6422 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.46715	SlogP: 3.945	Reactive groups: 0

Topological Properties
Globularity: 0.0323404	Sterimol/B1: 3.44652	Sterimol/B2: 3.62112	Sterimol/B3: 3.62423
Sterimol/B4: 5.79891	Sterimol/L: 17.4577

Surface and Volume Properties
Accessible surface: 558.792	Positive charged surface: 319.033	Negative charged surface: 228.687	Volume: 294.75
Hydrophobic surface: 495.942	Hydrophilic surface: 62.85

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.