MMsINC Database Search


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MMsINC code: MMs02610838

Type: Neutral
Formula: C₂₁H₁₅FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(Nc2ccccc2)c1)-c1ncccc1

InChI:

InChI=1/C21H15FN4/c22-16-11-9-15(10-12-16)19-14-20(24-17-6-2-1-3-7-17)26-21(25-19)18-8-4-5-13-23-18/h1-14H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2943 kcal/mol

Physical Properties
Molecular Weight: 342.377 g/mol	logS: -6.3058	SlogP: 5.0883	Reactive groups: 0

Topological Properties
Globularity: 0.0156491	Sterimol/B1: 2.73687	Sterimol/B2: 2.91483	Sterimol/B3: 3.61007
Sterimol/B4: 9.11658	Sterimol/L: 16.8072

Surface and Volume Properties
Accessible surface: 584.879	Positive charged surface: 324.852	Negative charged surface: 254.476	Volume: 325.5
Hydrophobic surface: 520.812	Hydrophilic surface: 64.067

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.