MMsINC Database Search


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MMsINC code: MMs01190770

Type: Neutral
Formula: C₁₇H₁₃ClF₃N₃

SMILES:

Clc1cc2nc(nc(Nc3cc(ccc3)C(F)(F)F)c2cc1)CC

InChI:

InChI=1/C17H13ClF3N3/c1-2-15-23-14-9-11(18)6-7-13(14)16(24-15)22-12-5-3-4-10(8-12)17(19,20)21/h3-9H,2H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7143 kcal/mol

Physical Properties
Molecular Weight: 351.759 g/mol	logS: -6.0509	SlogP: 5.91947	Reactive groups: 0

Topological Properties
Globularity: 0.0668104	Sterimol/B1: 2.51825	Sterimol/B2: 2.56768	Sterimol/B3: 4.56869
Sterimol/B4: 9.16919	Sterimol/L: 16.0615

Surface and Volume Properties
Accessible surface: 561.097	Positive charged surface: 239.024	Negative charged surface: 316.107	Volume: 293.875
Hydrophobic surface: 396.039	Hydrophilic surface: 165.058

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

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Ions/Tautomers related molecules: no related molecules available.