MMsINC Database Search


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MMsINC code: MMs02610803

Type: Neutral
Formula: C₁₇H₁₅FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2ccncc2)c1)C

InChI:

InChI=1/C17H15FN4/c1-12-21-16(14-2-4-15(18)5-3-14)10-17(22-12)20-11-13-6-8-19-9-7-13/h2-10H,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.09 kcal/mol

Physical Properties
Molecular Weight: 294.333 g/mol	logS: -3.58767	SlogP: 3.86462	Reactive groups: 0

Topological Properties
Globularity: 0.0503535	Sterimol/B1: 2.0753	Sterimol/B2: 3.62128	Sterimol/B3: 3.62349
Sterimol/B4: 9.55318	Sterimol/L: 16.1016

Surface and Volume Properties
Accessible surface: 553.082	Positive charged surface: 342.997	Negative charged surface: 204.494	Volume: 282.375
Hydrophobic surface: 470.088	Hydrophilic surface: 82.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.