MMsINC Database Search


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MMsINC code: MMs00822211

Type: Neutral
Formula: C₂₂H₁₇FN₄

SMILES:

Fc1cc(ccc1)\C=N\Nc1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C22H17FN4/c1-15-9-11-17(12-10-15)21-25-20-8-3-2-7-19(20)22(26-21)27-24-14-16-5-4-6-18(23)13-16/h2-14H,1H3,(H,25,26,27)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0097 kcal/mol

Physical Properties
Molecular Weight: 356.404 g/mol	logS: -7.52227	SlogP: 5.19032	Reactive groups: 0

Topological Properties
Globularity: 0.00258992	Sterimol/B1: 2.10305	Sterimol/B2: 2.13451	Sterimol/B3: 2.51214
Sterimol/B4: 12.7702	Sterimol/L: 15.9421

Surface and Volume Properties
Accessible surface: 634.977	Positive charged surface: 333.809	Negative charged surface: 290.548	Volume: 348.75
Hydrophobic surface: 563.657	Hydrophilic surface: 71.32

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.