MMsINC Database Search


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MMsINC code: MMs02611019

Type: Neutral
Formula: C₂₁H₁₄F₃N₅

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(Nc2ncccn2)c1)-c1ccccc1

InChI:

InChI=1/C21H14F3N5/c22-21(23,24)16-9-4-8-15(12-16)17-13-18(29-20-25-10-5-11-26-20)28-19(27-17)14-6-2-1-3-7-14/h1-13H,(H,25,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7517 kcal/mol

Physical Properties
Molecular Weight: 393.372 g/mol	logS: -7.86131	SlogP: 5.6745	Reactive groups: 0

Topological Properties
Globularity: 0.00516436	Sterimol/B1: 2.28174	Sterimol/B2: 2.50939	Sterimol/B3: 2.98377
Sterimol/B4: 10.0312	Sterimol/L: 17.2001

Surface and Volume Properties
Accessible surface: 617.825	Positive charged surface: 300.589	Negative charged surface: 306.422	Volume: 343.125
Hydrophobic surface: 430.926	Hydrophilic surface: 186.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.