MMsINC Database Search


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MMsINC code: MMs02610866

Type: Neutral
Formula: C₂₂H₁₇FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2ccccc2)c1)-c1cccnc1

InChI:

InChI=1/C22H17FN4/c23-19-10-8-17(9-11-19)20-13-21(25-14-16-5-2-1-3-6-16)27-22(26-20)18-7-4-12-24-15-18/h1-13,15H,14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7127 kcal/mol

Physical Properties
Molecular Weight: 356.404 g/mol	logS: -6.28104	SlogP: 5.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0396285	Sterimol/B1: 3.61719	Sterimol/B2: 3.6181	Sterimol/B3: 7.13294
Sterimol/B4: 7.69929	Sterimol/L: 16.1891

Surface and Volume Properties
Accessible surface: 632.991	Positive charged surface: 359.717	Negative charged surface: 262.742	Volume: 347.125
Hydrophobic surface: 558.307	Hydrophilic surface: 74.684

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.