MMsINC Database Search


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MMsINC code: MMs00833793

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccccc1Nc1nc(nc2c1cccc2)-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.837 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -6.68469	SlogP: 4.8851	Reactive groups: 0

Topological Properties
Globularity: 0.021556	Sterimol/B1: 2.51033	Sterimol/B2: 2.6406	Sterimol/B3: 2.78882
Sterimol/B4: 11.397	Sterimol/L: 13.5258

Surface and Volume Properties
Accessible surface: 550.296	Positive charged surface: 290.063	Negative charged surface: 249.418	Volume: 306.125
Hydrophobic surface: 474.517	Hydrophilic surface: 75.779

Pharmacophoric Properties
Hydrogen bond donors: 2	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.