MMsINC Database Search


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MMsINC code: MMs02016418

Type: Tautomer
Formula: C₁₂H₈ClFN₆

SMILES:

Clc1cccc(F)c1\C=N\Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C12H8ClFN6/c13-8-2-1-3-9(14)7(8)4-19-20-12-10-11(16-5-15-10)17-6-18-12/h1-6H,(H2,15,16,17,18,20)/b19-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8219 kcal/mol

Physical Properties
Molecular Weight: 290.689 g/mol	logS: -4.4345	SlogP: 2.5914	Reactive groups: 0

Topological Properties
Globularity: 1.01385e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09908	Sterimol/B3: 4.30648
Sterimol/B4: 4.7143	Sterimol/L: 15.5829

Surface and Volume Properties
Accessible surface: 474.746	Positive charged surface: 307.201	Negative charged surface: 167.545	Volume: 240.5
Hydrophobic surface: 324.698	Hydrophilic surface: 150.048

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02016417
IFLAB-ZINC04106447