MMsINC Database Search


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MMsINC code: MMs02112568

Type: Neutral
Formula: C₁₆H₁₀Cl₂F₂N₄O

SMILES:

Clc1ccc(Cl)cc1-n1nc(nc1C)C(=O)Nc1ccc(F)cc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.173 kcal/mol

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

Topological Properties
Globularity: 0.0367177	Sterimol/B1: 2.2629	Sterimol/B2: 3.97006	Sterimol/B3: 4.19965
Sterimol/B4: 6.65872	Sterimol/L: 17.9745

Surface and Volume Properties
Accessible surface: 579.76	Positive charged surface: 229.961	Negative charged surface: 349.798	Volume: 303.5
Hydrophobic surface: 507.142	Hydrophilic surface: 72.618

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.