MMsINC Database Search


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MMsINC code: MMs02278557

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)=53.1068 kcal/mol

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

Topological Properties
Globularity: 0.0730876	Sterimol/B1: 2.12981	Sterimol/B2: 2.53725	Sterimol/B3: 4.11155
Sterimol/B4: 6.07606	Sterimol/L: 14.1979

Surface and Volume Properties
Accessible surface: 466.306	Positive charged surface: 275.956	Negative charged surface: 190.35	Volume: 234.625
Hydrophobic surface: 296.096	Hydrophilic surface: 170.21

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.