MMsINC Database Search


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MMsINC code: MMs01082797

Type: Neutral
Formula: C₁₉H₁₂Cl₃N₃O₂

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1cccnc1

InChI:

InChI=1/C19H12Cl3N3O2/c20-12-3-5-14(6-4-12)24-19(27)15-8-13(21)9-16(22)17(15)25-18(26)11-2-1-7-23-10-11/h1-10H,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.861 kcal/mol

Physical Properties
Molecular Weight: 420.683 g/mol	logS: -6.26959	SlogP: 5.5464	Reactive groups: 0

Topological Properties
Globularity: 0.0292132	Sterimol/B1: 2.46172	Sterimol/B2: 3.45294	Sterimol/B3: 3.97704
Sterimol/B4: 10.2503	Sterimol/L: 15.5872

Surface and Volume Properties
Accessible surface: 627.009	Positive charged surface: 273.608	Negative charged surface: 353.401	Volume: 345.5
Hydrophobic surface: 563.695	Hydrophilic surface: 63.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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.