MMsINC Database Search


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MMsINC code: MMs02643876

Type: Neutral
Formula: C₁₄H₁₂Cl₃N₃O

SMILES:

ClC(Cl)(Cl)C(NC(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C14H12Cl3N3O/c15-14(16,17)12(10-5-2-1-3-6-10)20-13(21)19-11-7-4-8-18-9-11/h1-9,12H,(H2,19,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.279 kcal/mol

Physical Properties
Molecular Weight: 344.629 g/mol	logS: -4.34571	SlogP: 4.83	Reactive groups: 0

Topological Properties
Globularity: 0.0900419	Sterimol/B1: 2.11199	Sterimol/B2: 3.47646	Sterimol/B3: 4.52357
Sterimol/B4: 5.99068	Sterimol/L: 15.9289

Surface and Volume Properties
Accessible surface: 529.411	Positive charged surface: 257.953	Negative charged surface: 271.458	Volume: 285.75
Hydrophobic surface: 332.728	Hydrophilic surface: 196.683

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.