MMsINC Database Search


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MMsINC code: MMs00242516

Type: Neutral
Formula: C₁₇H₁₄FN₇

SMILES:

Fc1ccccc1Cn1nnc2c1ncnc2NCc1ncccc1

InChI:

InChI=1/C17H14FN7/c18-14-7-2-1-5-12(14)10-25-17-15(23-24-25)16(21-11-22-17)20-9-13-6-3-4-8-19-13/h1-8,11H,9-10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9418 kcal/mol

Physical Properties
Molecular Weight: 335.346 g/mol	logS: -3.55131	SlogP: 2.9486	Reactive groups: 0

Topological Properties
Globularity: 0.0803893	Sterimol/B1: 2.37459	Sterimol/B2: 4.54321	Sterimol/B3: 5.10428
Sterimol/B4: 5.66582	Sterimol/L: 17.242

Surface and Volume Properties
Accessible surface: 582.184	Positive charged surface: 368.677	Negative charged surface: 213.507	Volume: 304
Hydrophobic surface: 435.417	Hydrophilic surface: 146.767

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.