MMsINC Database Search


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MMsINC code: MMs02544335

Type: Neutral
Formula: C₁₁H₉F₂N₃O

SMILES:

FC(F)Oc1ccc(cc1)-c1nc(ncc1)N

InChI:

InChI=1/C11H9F2N3O/c12-10(13)17-8-3-1-7(2-4-8)9-5-6-15-11(14)16-9/h1-6,10H,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3954 kcal/mol

Physical Properties
Molecular Weight: 237.209 g/mol	logS: -3.13979	SlogP: 2.7471	Reactive groups: 0

Topological Properties
Globularity: 0.00909074	Sterimol/B1: 2.63522	Sterimol/B2: 2.64092	Sterimol/B3: 2.83273
Sterimol/B4: 5.78812	Sterimol/L: 14.2861

Surface and Volume Properties
Accessible surface: 416.217	Positive charged surface: 238.402	Negative charged surface: 172.279	Volume: 200.375
Hydrophobic surface: 222.768	Hydrophilic surface: 193.449

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.