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MMsINC code: MMs00503185

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(n1)cc(\N=C\c1ccccc1O)cc2

InChI:

InChI=1/C20H14FN3O/c21-15-7-5-13(6-8-15)20-23-17-10-9-16(11-18(17)24-20)22-12-14-3-1-2-4-19(14)25/h1-12,25H,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3196 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -6.34801	SlogP: 4.8252	Reactive groups: 0

Topological Properties
Globularity: 0.0172935	Sterimol/B1: 2.09909	Sterimol/B2: 4.22864	Sterimol/B3: 4.24334
Sterimol/B4: 4.69235	Sterimol/L: 20.2155

Surface and Volume Properties
Accessible surface: 592.102	Positive charged surface: 326.837	Negative charged surface: 265.264	Volume: 308.625
Hydrophobic surface: 506.045	Hydrophilic surface: 86.057

Pharmacophoric Properties
Hydrogen bond donors: 3	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.