MMsINC Database Search


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MMsINC code: MMs01615311

Type: Neutral
Formula: C₂₃H₁₃FN₆O

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccc[n+](c1)-c1nc2c(nc1[C-](C#N)C#N)cccc2

InChI:

InChI=1/C23H13FN6O/c24-17-9-7-15(8-10-17)23(31)27-18-4-3-11-30(14-18)22-21(16(12-25)13-26)28-19-5-1-2-6-20(19)29-22/h1-11,14H,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.467 kcal/mol

Physical Properties
Molecular Weight: 408.396 g/mol	logS: -4.50245	SlogP: 3.26766	Reactive groups: 0

Topological Properties
Globularity: 0.0431289	Sterimol/B1: 3.02053	Sterimol/B2: 3.16481	Sterimol/B3: 4.18856
Sterimol/B4: 8.88892	Sterimol/L: 18.1434

Surface and Volume Properties
Accessible surface: 656.418	Positive charged surface: 340.426	Negative charged surface: 315.993	Volume: 366.625
Hydrophobic surface: 440.988	Hydrophilic surface: 215.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
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.