MMsINC Database Search


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MMsINC code: MMs00524320

Type: Neutral
Formula: C₁₂H₁₀ClF₂N₃O

SMILES:

Clc1cn(nc1C(=O)Nc1cc(F)c(F)cc1)CC

InChI:

InChI=1/C12H10ClF2N3O/c1-2-18-6-8(13)11(17-18)12(19)16-7-3-4-9(14)10(15)5-7/h3-6H,2H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9721 kcal/mol

Physical Properties
Molecular Weight: 285.681 g/mol	logS: -3.4893	SlogP: 3.3533	Reactive groups: 0

Topological Properties
Globularity: 0.0429228	Sterimol/B1: 2.15459	Sterimol/B2: 2.37957	Sterimol/B3: 3.68853
Sterimol/B4: 7.30653	Sterimol/L: 14.7043

Surface and Volume Properties
Accessible surface: 488.581	Positive charged surface: 244.242	Negative charged surface: 244.339	Volume: 236.75
Hydrophobic surface: 395.37	Hydrophilic surface: 93.211

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.