MMsINC Database Search


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MMsINC code: MMs02096140

Type: Neutral
Formula: C₁₆H₁₀Cl₂F₂N₄O

SMILES:

Clc1cc(-n2nc(nc2C)C(=O)Nc2ccc(F)cc2F)cc(Cl)c1

InChI:

InChI=1/C16H10Cl2F2N4O/c1-8-21-15(16(25)22-14-3-2-11(19)7-13(14)20)23-24(8)12-5-9(17)4-10(18)6-12/h2-7H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7248 kcal/mol

Physical Properties
Molecular Weight: 383.185 g/mol	logS: -5.55389	SlogP: 4.41302	Reactive groups: 0

Topological Properties
Globularity: 0.0299128	Sterimol/B1: 2.25421	Sterimol/B2: 3.58323	Sterimol/B3: 3.98297
Sterimol/B4: 7.91206	Sterimol/L: 18.0516

Surface and Volume Properties
Accessible surface: 591.595	Positive charged surface: 227.304	Negative charged surface: 364.291	Volume: 302.625
Hydrophobic surface: 510.237	Hydrophilic surface: 81.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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.