MMsINC Database Search


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MMsINC code: MMs00077988

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2ccccc2O)ccc1

InChI:

InChI=1/C20H14FN3O/c21-13-6-5-7-14(12-13)22-19-15-8-1-3-10-17(15)23-20(24-19)16-9-2-4-11-18(16)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)=88.5851 kcal/mol

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

Topological Properties
Globularity: 0.0326641	Sterimol/B1: 2.55443	Sterimol/B2: 2.78573	Sterimol/B3: 2.96777
Sterimol/B4: 11.6248	Sterimol/L: 13.2251

Surface and Volume Properties
Accessible surface: 551.324	Positive charged surface: 289.458	Negative charged surface: 251.485	Volume: 307.125
Hydrophobic surface: 476.848	Hydrophilic surface: 74.476

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.