MMsINC Database Search


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MMsINC code: MMs03051619

Type: Neutral
Formula: C₁₃H₁₀ClF₃N₄

SMILES:

Clc1ccc(cc1C(F)(F)F)-c1nc(nc2NCCc12)N

InChI:

InChI=1/C13H10ClF3N4/c14-9-2-1-6(5-8(9)13(15,16)17)10-7-3-4-19-11(7)21-12(18)20-10/h1-2,5H,3-4H2,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.311 kcal/mol

Physical Properties
Molecular Weight: 314.698 g/mol	logS: -5.08797	SlogP: 3.67747	Reactive groups: 0

Topological Properties
Globularity: 0.0575101	Sterimol/B1: 2.15408	Sterimol/B2: 2.99957	Sterimol/B3: 3.98904
Sterimol/B4: 6.97018	Sterimol/L: 13.1555

Surface and Volume Properties
Accessible surface: 479.685	Positive charged surface: 245.318	Negative charged surface: 230.504	Volume: 247.625
Hydrophobic surface: 219.35	Hydrophilic surface: 260.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.