MMsINC Database Search


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MMsINC code: MMs00534350

Type: Neutral
Formula: C₁₆H₁₂Cl₃N₃O₂

SMILES:

Clc1cc(Cl)ccc1\C=N\NC(=O)C(=O)Nc1ccc(Cl)cc1C

InChI:

InChI=1/C16H12Cl3N3O2/c1-9-6-11(17)4-5-14(9)21-15(23)16(24)22-20-8-10-2-3-12(18)7-13(10)19/h2-8H,1H3,(H,21,23)(H,22,24)/b20-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.322 kcal/mol

Physical Properties
Molecular Weight: 384.65 g/mol	logS: -6.13002	SlogP: 4.04402	Reactive groups: 0

Topological Properties
Globularity: 0.007239	Sterimol/B1: 2.05463	Sterimol/B2: 2.16812	Sterimol/B3: 2.98626
Sterimol/B4: 6.67346	Sterimol/L: 20.9528

Surface and Volume Properties
Accessible surface: 607.352	Positive charged surface: 259.999	Negative charged surface: 347.353	Volume: 316.75
Hydrophobic surface: 498.305	Hydrophilic surface: 109.047

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.