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MMsINC code: MMs00058116

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃O₃

SMILES:

Clc1ncc(Cl)cc1C(O\N=C(\N)/c1ccc(OC)cc1)=O

InChI:

InChI=1/C14H11Cl2N3O3/c1-21-10-4-2-8(3-5-10)13(17)19-22-14(20)11-6-9(15)7-18-12(11)16/h2-7H,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.521 kcal/mol

Physical Properties
Molecular Weight: 340.166 g/mol	logS: -4.50031	SlogP: 2.8743	Reactive groups: 0

Topological Properties
Globularity: 0.00247717	Sterimol/B1: 2.37413	Sterimol/B2: 2.37499	Sterimol/B3: 4.18048
Sterimol/B4: 5.64198	Sterimol/L: 18.1113

Surface and Volume Properties
Accessible surface: 559.554	Positive charged surface: 289.103	Negative charged surface: 270.451	Volume: 282.125
Hydrophobic surface: 432.54	Hydrophilic surface: 127.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.