MMsINC Database Search


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MMsINC code: MMs01833323

Type: Neutral
Formula: C₂₃H₂₀FN₅O₃

SMILES:

Fc1ccc(-n2nc(c3c2nc(N)c(C#N)c3-c2cc(OC)c(OC)c(OC)c2)C)cc1

InChI:

InChI=1/C23H20FN5O3/c1-12-19-20(13-9-17(30-2)21(32-4)18(10-13)31-3)16(11-25)22(26)27-23(19)29(28-12)15-7-5-14(24)6-8-15/h5-10H,1-4H3,(H2,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.785 kcal/mol

Physical Properties
Molecular Weight: 433.443 g/mol	logS: -6.93335	SlogP: 4.0147	Reactive groups: 0

Topological Properties
Globularity: 0.125073	Sterimol/B1: 3.22112	Sterimol/B2: 3.37051	Sterimol/B3: 5.46778
Sterimol/B4: 7.56847	Sterimol/L: 18.9994

Surface and Volume Properties
Accessible surface: 677.024	Positive charged surface: 457.959	Negative charged surface: 213.499	Volume: 393.875
Hydrophobic surface: 523.908	Hydrophilic surface: 153.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.