MMsINC Database Search


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MMsINC code: MMs02610971

Type: Neutral
Formula: C₂₁H₁₇FN₆

SMILES:

Fc1ccccc1-c1nc(nc(NCc2ncc(cn2)C)c1)-c1ccncc1

InChI:

InChI=1/C21H17FN6/c1-14-11-24-20(25-12-14)13-26-19-10-18(16-4-2-3-5-17(16)22)27-21(28-19)15-6-8-23-9-7-15/h2-12H,13H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2779 kcal/mol

Physical Properties
Molecular Weight: 372.407 g/mol	logS: -5.17619	SlogP: 4.32162	Reactive groups: 0

Topological Properties
Globularity: 0.0218491	Sterimol/B1: 3.61923	Sterimol/B2: 3.62611	Sterimol/B3: 7.21979
Sterimol/B4: 7.29854	Sterimol/L: 17.2763

Surface and Volume Properties
Accessible surface: 652.052	Positive charged surface: 434.427	Negative charged surface: 205.963	Volume: 352.375
Hydrophobic surface: 543.714	Hydrophilic surface: 108.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.