MMsINC Database Search


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MMsINC code: MMs00422616

Type: Neutral
Formula: C₁₇H₂₁FN₆O

SMILES:

Fc1ccccc1Cn1nnc2c1nc(nc2NCCCCCO)C

InChI:

InChI=1/C17H21FN6O/c1-12-20-16(19-9-5-2-6-10-25)15-17(21-12)24(23-22-15)11-13-7-3-4-8-14(13)18/h3-4,7-8,25H,2,5-6,9-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0383 kcal/mol

Physical Properties
Molecular Weight: 344.394 g/mol	logS: -3.28369	SlogP: 2.55802	Reactive groups: 0

Topological Properties
Globularity: 0.0560711	Sterimol/B1: 1.97669	Sterimol/B2: 3.75233	Sterimol/B3: 4.58542
Sterimol/B4: 7.83416	Sterimol/L: 19.5943

Surface and Volume Properties
Accessible surface: 629.185	Positive charged surface: 437.2	Negative charged surface: 191.985	Volume: 326.125
Hydrophobic surface: 469.467	Hydrophilic surface: 159.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.