MMsINC Database Search


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MMsINC code: MMs00647500

Type: Neutral
Formula: C₂₁H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(Oc1cc(Nc2ncnc3c2cccc3)ccc1)=O

InChI:

InChI=1/C21H14FN3O2/c22-15-10-8-14(9-11-15)21(26)27-17-5-3-4-16(12-17)25-20-18-6-1-2-7-19(18)23-13-24-20/h1-13H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.374 kcal/mol

Physical Properties
Molecular Weight: 359.36 g/mol	logS: -6.47504	SlogP: 4.7317	Reactive groups: 0

Topological Properties
Globularity: 0.0565485	Sterimol/B1: 2.57935	Sterimol/B2: 4.50162	Sterimol/B3: 4.64153
Sterimol/B4: 6.78812	Sterimol/L: 17.6378

Surface and Volume Properties
Accessible surface: 610.223	Positive charged surface: 328.944	Negative charged surface: 275.811	Volume: 327.75
Hydrophobic surface: 506.158	Hydrophilic surface: 104.065

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.