MMsINC Database Search


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MMsINC code: MMs03011693

Type: Neutral
Formula: C₂₁H₁₃Cl₂FN₂O

SMILES:

Clc1cc(Cl)ccc1C(=O)\N=C/1\N(Cc2c\1cccc2)c1ccc(F)cc1

InChI:

InChI=1/C21H13Cl2FN2O/c22-14-5-10-18(19(23)11-14)21(27)25-20-17-4-2-1-3-13(17)12-26(20)16-8-6-15(24)7-9-16/h1-11H,12H2/b25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.487 kcal/mol

Physical Properties
Molecular Weight: 399.252 g/mol	logS: -7.38482	SlogP: 6.0061	Reactive groups: 0

Topological Properties
Globularity: 0.0665945	Sterimol/B1: 2.54377	Sterimol/B2: 3.25249	Sterimol/B3: 4.46859
Sterimol/B4: 10.4187	Sterimol/L: 15.3781

Surface and Volume Properties
Accessible surface: 593.81	Positive charged surface: 249.608	Negative charged surface: 344.203	Volume: 342.75
Hydrophobic surface: 562.659	Hydrophilic surface: 31.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.