MMsINC Database Search


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MMsINC code: MMs00179440

Type: Neutral
Formula: C₁₇H₁₄FN₃

SMILES:

Fc1ccccc1C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C17H14FN3/c1-11-10-16-13-7-3-5-9-15(13)19-17(21(16)20-11)12-6-2-4-8-14(12)18/h2-10,17,19H,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.096 kcal/mol

Physical Properties
Molecular Weight: 279.318 g/mol	logS: -4.31241	SlogP: 4.06552	Reactive groups: 0

Topological Properties
Globularity: 0.211705	Sterimol/B1: 3.06204	Sterimol/B2: 4.19715	Sterimol/B3: 4.25766
Sterimol/B4: 7.55527	Sterimol/L: 12.2182

Surface and Volume Properties
Accessible surface: 495.028	Positive charged surface: 279.565	Negative charged surface: 215.463	Volume: 265.5
Hydrophobic surface: 454.223	Hydrophilic surface: 40.805

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

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.