MMsINC Database Search


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MMsINC code: MMs01307140

Type: Neutral
Formula: C₂₁H₁₄ClF₂N₃O

SMILES:

Clc1ccc(OC(F)F)cc1C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C21H14ClF2N3O/c22-15-10-9-12(28-21(23)24)11-14(15)20-25-16-6-2-1-5-13(16)19-26-17-7-3-4-8-18(17)27(19)20/h1-11,20-21,25H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4481 kcal/mol

Physical Properties
Molecular Weight: 397.812 g/mol	logS: -6.84672	SlogP: 6.4459	Reactive groups: 0

Topological Properties
Globularity: 0.383701	Sterimol/B1: 2.13531	Sterimol/B2: 3.48666	Sterimol/B3: 7.14948
Sterimol/B4: 10.2687	Sterimol/L: 12.5154

Surface and Volume Properties
Accessible surface: 591.957	Positive charged surface: 282.53	Negative charged surface: 309.426	Volume: 339.125
Hydrophobic surface: 467.985	Hydrophilic surface: 123.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.