MMsINC Database Search


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MMsINC code: MMs02612888

Type: Neutral
Formula: C₂₀H₁₁F₄N₅

SMILES:

Fc1ccc(cc1)-c1nc(ncc1-c1ncncc1)-c1ccc(nc1)C(F)(F)F

InChI:

InChI=1/C20H11F4N5/c21-14-4-1-12(2-5-14)18-15(16-7-8-25-11-28-16)10-27-19(29-18)13-3-6-17(26-9-13)20(22,23)24/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.117 kcal/mol

Physical Properties
Molecular Weight: 397.335 g/mol	logS: -6.91293	SlogP: 5.132	Reactive groups: 0

Topological Properties
Globularity: 0.0337939	Sterimol/B1: 2.22129	Sterimol/B2: 4.1733	Sterimol/B3: 4.7842
Sterimol/B4: 6.15527	Sterimol/L: 16.3544

Surface and Volume Properties
Accessible surface: 599.038	Positive charged surface: 313.602	Negative charged surface: 272.885	Volume: 329
Hydrophobic surface: 408.764	Hydrophilic surface: 190.274

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.