MMsINC Database Search


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MMsINC code: MMs00648336

Type: Neutral
Formula: C₁₄H₉FIN₃

SMILES:

Ic1cc2c(ncnc2Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C14H9FIN3/c15-9-1-4-11(5-2-9)19-14-12-7-10(16)3-6-13(12)17-8-18-14/h1-8H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4232 kcal/mol

Physical Properties
Molecular Weight: 365.149 g/mol	logS: -5.3525	SlogP: 4.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0220977	Sterimol/B1: 2.34733	Sterimol/B2: 3.1899	Sterimol/B3: 4.27753
Sterimol/B4: 6.40774	Sterimol/L: 14.4946

Surface and Volume Properties
Accessible surface: 484.121	Positive charged surface: 214.344	Negative charged surface: 264.234	Volume: 252.875
Hydrophobic surface: 412.07	Hydrophilic surface: 72.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.