MMsINC Database Search


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MMsINC code: MMs00729784

Type: Neutral
Formula: C₂₃H₁₇ClFN₃O

SMILES:

Clc1ccc2c(nc(cc2C(=O)Nc2ccc(F)cc2C)-c2ncccc2)c1C

InChI:

InChI=1/C23H17ClFN3O/c1-13-11-15(25)6-9-19(13)28-23(29)17-12-21(20-5-3-4-10-26-20)27-22-14(2)18(24)8-7-16(17)22/h3-12H,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.34 kcal/mol

Physical Properties
Molecular Weight: 405.86 g/mol	logS: -6.39946	SlogP: 5.95844	Reactive groups: 0

Topological Properties
Globularity: 0.0233892	Sterimol/B1: 2.24327	Sterimol/B2: 4.04554	Sterimol/B3: 4.8519
Sterimol/B4: 9.55024	Sterimol/L: 16.2617

Surface and Volume Properties
Accessible surface: 644.236	Positive charged surface: 335.664	Negative charged surface: 303.712	Volume: 369.125
Hydrophobic surface: 592.662	Hydrophilic surface: 51.574

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.