MMsINC Database Search


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MMsINC code: MMs02506952

Type: Neutral
Formula: C₁₀H₁₀FIN₄O₂

SMILES:

Ic1ncnc2n(cnc12)C1OC(CC1F)CO

InChI:

InChI=1/C10H10FIN4O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2H2/t5-,6-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4378 kcal/mol

Physical Properties
Molecular Weight: 364.118 g/mol	logS: -3.16386	SlogP: 1.5642	Reactive groups: 0

Topological Properties
Globularity: 0.0693774	Sterimol/B1: 2.13107	Sterimol/B2: 2.84299	Sterimol/B3: 3.91609
Sterimol/B4: 6.0734	Sterimol/L: 14.197

Surface and Volume Properties
Accessible surface: 469.719	Positive charged surface: 274.589	Negative charged surface: 195.13	Volume: 233.875
Hydrophobic surface: 293.588	Hydrophilic surface: 176.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.