MMsINC Database Search


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MMsINC code: MMs03001564

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

OC(C(=O)Nc1ccncc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N2O2/c22-18(21-17-11-13-20-14-12-17)19(23,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,23H,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.516 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -3.66209	SlogP: 3.2677	Reactive groups: 0

Topological Properties
Globularity: 0.203001	Sterimol/B1: 2.46834	Sterimol/B2: 3.33184	Sterimol/B3: 4.68112
Sterimol/B4: 8.87131	Sterimol/L: 13.5246

Surface and Volume Properties
Accessible surface: 538.931	Positive charged surface: 333.296	Negative charged surface: 205.635	Volume: 296.5
Hydrophobic surface: 479.033	Hydrophilic surface: 59.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.