MMsINC Database Search


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MMsINC code: MMs02096773

Type: Neutral
Formula: C₁₆H₁₃F₂N₃O₂

SMILES:

Fc1cc(F)ccc1Nc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C16H13F2N3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-12-4-3-9(17)5-11(12)18/h3-8H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4062 kcal/mol

Physical Properties
Molecular Weight: 317.295 g/mol	logS: -4.75672	SlogP: 3.6688	Reactive groups: 0

Topological Properties
Globularity: 0.0133217	Sterimol/B1: 2.35006	Sterimol/B2: 2.4176	Sterimol/B3: 2.6753
Sterimol/B4: 8.73464	Sterimol/L: 16.6551

Surface and Volume Properties
Accessible surface: 528.753	Positive charged surface: 351.808	Negative charged surface: 171.723	Volume: 274.375
Hydrophobic surface: 441.551	Hydrophilic surface: 87.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.