MMsINC Database Search


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MMsINC code: MMs02109139

Type: Neutral
Formula: C₁₅H₁₀ClF₂N₃

SMILES:

Clc1cc2ncnc(NCc3cccc(F)c3F)c2cc1

InChI:

InChI=1/C15H10ClF2N3/c16-10-4-5-11-13(6-10)20-8-21-15(11)19-7-9-2-1-3-12(17)14(9)18/h1-6,8H,7H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8648 kcal/mol

Physical Properties
Molecular Weight: 305.715 g/mol	logS: -5.33429	SlogP: 4.4399	Reactive groups: 0

Topological Properties
Globularity: 0.0680074	Sterimol/B1: 2.3911	Sterimol/B2: 4.53891	Sterimol/B3: 4.94239
Sterimol/B4: 5.38882	Sterimol/L: 15.2634

Surface and Volume Properties
Accessible surface: 505.84	Positive charged surface: 242.004	Negative charged surface: 258.532	Volume: 258.125
Hydrophobic surface: 427.396	Hydrophilic surface: 78.444

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.