MMsINC Database Search


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MMsINC code: MMs03194842

Type: Neutral
Formula: C₁₉H₁₄FN₃O

SMILES:

Fc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C19H14FN3O/c1-24-15-8-4-13(5-9-15)18-10-16(17(11-21)19(22)23-18)12-2-6-14(20)7-3-12/h2-10H,1H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0756 kcal/mol

Physical Properties
Molecular Weight: 319.339 g/mol	logS: -5.67673	SlogP: 4.01718	Reactive groups: 0

Topological Properties
Globularity: 0.0271039	Sterimol/B1: 2.92271	Sterimol/B2: 3.25882	Sterimol/B3: 3.28752
Sterimol/B4: 7.76518	Sterimol/L: 16.114

Surface and Volume Properties
Accessible surface: 561.32	Positive charged surface: 315.258	Negative charged surface: 236.092	Volume: 302.375
Hydrophobic surface: 414.436	Hydrophilic surface: 146.884

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.