MMsINC Database Search


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MMsINC code: MMs00514677

Type: Neutral
Formula: C₁₆H₁₂ClF₂N₃O₂

SMILES:

ClC(F)(F)Oc1ccc(NC(=O)Cn2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C16H12ClF2N3O2/c17-16(18,19)24-12-7-5-11(6-8-12)21-15(23)9-22-10-20-13-3-1-2-4-14(13)22/h1-8,10H,9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3162 kcal/mol

Physical Properties
Molecular Weight: 351.74 g/mol	logS: -5.32594	SlogP: 4.5292	Reactive groups: 0

Topological Properties
Globularity: 0.0848992	Sterimol/B1: 2.40655	Sterimol/B2: 3.8639	Sterimol/B3: 3.97014
Sterimol/B4: 6.55817	Sterimol/L: 17.5177

Surface and Volume Properties
Accessible surface: 567.104	Positive charged surface: 265.267	Negative charged surface: 301.837	Volume: 292.625
Hydrophobic surface: 364.359	Hydrophilic surface: 202.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.