MMsINC Database Search


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MMsINC code: MMs02610939

Type: Neutral
Formula: C₂₂H₁₇FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NCc2ccccc2)c1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5089 kcal/mol

Physical Properties
Molecular Weight: 356.404 g/mol	logS: -6.24984	SlogP: 5.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0392787	Sterimol/B1: 3.61704	Sterimol/B2: 3.62338	Sterimol/B3: 6.69784
Sterimol/B4: 7.9684	Sterimol/L: 16.5103

Surface and Volume Properties
Accessible surface: 643.095	Positive charged surface: 374.317	Negative charged surface: 262.549	Volume: 342.375
Hydrophobic surface: 570.461	Hydrophilic surface: 72.634

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.