MMsINC Database Search


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MMsINC code: MMs00648521

Type: Neutral
Formula: C₂₁H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(Oc1ccc(Nc2ncnc3c2cccc3)cc1)=O

InChI:

InChI=1/C21H14FN3O2/c22-15-7-5-14(6-8-15)21(26)27-17-11-9-16(10-12-17)25-20-18-3-1-2-4-19(18)23-13-24-20/h1-13H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.046 kcal/mol

Physical Properties
Molecular Weight: 359.36 g/mol	logS: -6.47504	SlogP: 4.7317	Reactive groups: 0

Topological Properties
Globularity: 0.0178852	Sterimol/B1: 2.75009	Sterimol/B2: 3.05856	Sterimol/B3: 3.27593
Sterimol/B4: 5.98794	Sterimol/L: 20.7316

Surface and Volume Properties
Accessible surface: 612.173	Positive charged surface: 330.547	Negative charged surface: 275.762	Volume: 329.875
Hydrophobic surface: 510.254	Hydrophilic surface: 101.919

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.