MMsINC Database Search


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MMsINC code: MMs02076235

Type: Neutral
Formula: C₁₁H₈ClF₃N₄O

SMILES:

Clc1ccc(cc1NC=1NC(=O)C(=NN=1)C)C(F)(F)F

InChI:

InChI=1/C11H8ClF3N4O/c1-5-9(20)17-10(19-18-5)16-8-4-6(11(13,14)15)2-3-7(8)12/h2-4H,1H3,(H2,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7045 kcal/mol

Physical Properties
Molecular Weight: 304.659 g/mol	logS: -4.39535	SlogP: 2.9439	Reactive groups: 0

Topological Properties
Globularity: 0.03176	Sterimol/B1: 2.50327	Sterimol/B2: 3.1727	Sterimol/B3: 3.25649
Sterimol/B4: 6.87995	Sterimol/L: 12.9687

Surface and Volume Properties
Accessible surface: 466.402	Positive charged surface: 182.081	Negative charged surface: 284.32	Volume: 226.625
Hydrophobic surface: 238.135	Hydrophilic surface: 228.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.