MMsINC Database Search


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MMsINC code: MMs00974074

Type: Neutral
Formula: C₁₉H₁₂Cl₂FN₃O

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncc(Cl)cc2)ccc1F

InChI:

InChI=1/C19H12Cl2FN3O/c20-11-5-8-17(23-10-11)25-18(13-3-1-2-4-14(13)19(25)26)24-12-6-7-16(22)15(21)9-12/h1-10,18,24H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7911 kcal/mol

Physical Properties
Molecular Weight: 388.229 g/mol	logS: -5.65949	SlogP: 5.3941	Reactive groups: 0

Topological Properties
Globularity: 0.101992	Sterimol/B1: 3.87501	Sterimol/B2: 4.1356	Sterimol/B3: 4.51476
Sterimol/B4: 8.07051	Sterimol/L: 13.9698

Surface and Volume Properties
Accessible surface: 576.401	Positive charged surface: 251.089	Negative charged surface: 325.312	Volume: 324.375
Hydrophobic surface: 510.285	Hydrophilic surface: 66.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.