MMsINC Database Search


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MMsINC code: MMs03678360

Type: Neutral
Formula: C₂₁H₁₄ClFN₄O

SMILES:

Clc1cc(NC(=O)c2nc(n(n2)-c2ccccc2)-c2ccccc2)ccc1F

InChI:

InChI=1/C21H14ClFN4O/c22-17-13-15(11-12-18(17)23)24-21(28)19-25-20(14-7-3-1-4-8-14)27(26-19)16-9-5-2-6-10-16/h1-13H,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.632 kcal/mol

Physical Properties
Molecular Weight: 392.821 g/mol	logS: -7.21799	SlogP: 4.9791	Reactive groups: 0

Topological Properties
Globularity: 0.0240413	Sterimol/B1: 2.38921	Sterimol/B2: 3.26304	Sterimol/B3: 3.76241
Sterimol/B4: 8.83939	Sterimol/L: 17.5729

Surface and Volume Properties
Accessible surface: 632.59	Positive charged surface: 296.594	Negative charged surface: 335.996	Volume: 347.25
Hydrophobic surface: 553.4	Hydrophilic surface: 79.19

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.