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MMsINC code: MMs01479800

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1cc(C(NNC(=O)c2c3c([nH]c2)cccc3)=C)c(O)cc1

InChI:

InChI=1/C17H14FN3O2/c1-10(13-8-11(18)6-7-16(13)22)20-21-17(23)14-9-19-15-5-3-2-4-12(14)15/h2-9,19-20,22H,1H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2237 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -3.78091	SlogP: 2.9179	Reactive groups: 1

Topological Properties
Globularity: 0.0321803	Sterimol/B1: 2.11415	Sterimol/B2: 3.4971	Sterimol/B3: 3.816
Sterimol/B4: 6.52389	Sterimol/L: 17.6816

Surface and Volume Properties
Accessible surface: 554.854	Positive charged surface: 277.837	Negative charged surface: 271.617	Volume: 284.375
Hydrophobic surface: 377.338	Hydrophilic surface: 177.516

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.