MMsINC Database Search


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MMsINC code: MMs01070125

Type: Neutral
Formula: C₂₁H₁₆ClFN₄O

SMILES:

Clc1ccc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2cc(F)ccc2)cc1

InChI:

InChI=1/C21H16ClFN4O/c1-12-10-18(21(28)25-16-8-6-14(22)7-9-16)19-13(2)26-27(20(19)24-12)17-5-3-4-15(23)11-17/h3-11H,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.622 kcal/mol

Physical Properties
Molecular Weight: 394.837 g/mol	logS: -6.99043	SlogP: 5.08214	Reactive groups: 0

Topological Properties
Globularity: 0.043939	Sterimol/B1: 2.04798	Sterimol/B2: 3.39756	Sterimol/B3: 3.71236
Sterimol/B4: 8.96715	Sterimol/L: 19.8614

Surface and Volume Properties
Accessible surface: 639.611	Positive charged surface: 317.231	Negative charged surface: 317.559	Volume: 353.375
Hydrophobic surface: 600.942	Hydrophilic surface: 38.669

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.