MMsINC Database Search


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MMsINC code: MMs02173942

Type: Neutral
Formula: C₁₄H₁₂Cl₃N₃O

SMILES:

Clc1cc(cc(Cl)c1N)/C(=N/OCc1ccc(Cl)cc1)/N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6106 kcal/mol

Physical Properties
Molecular Weight: 344.629 g/mol	logS: -5.5562	SlogP: 4.3325	Reactive groups: 0

Topological Properties
Globularity: 0.0404972	Sterimol/B1: 2.42078	Sterimol/B2: 4.6652	Sterimol/B3: 4.68677
Sterimol/B4: 4.81683	Sterimol/L: 18.3633

Surface and Volume Properties
Accessible surface: 571.794	Positive charged surface: 250.373	Negative charged surface: 321.421	Volume: 289.375
Hydrophobic surface: 448.897	Hydrophilic surface: 122.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.