MMsINC Database Search


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MMsINC code: MMs00128160

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O

SMILES:

Clc1cc(NC(=O)Nc2ncccc2C)ccc1Cl

InChI:

InChI=1/C13H11Cl2N3O/c1-8-3-2-6-16-12(8)18-13(19)17-9-4-5-10(14)11(15)7-9/h2-7H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8206 kcal/mol

Physical Properties
Molecular Weight: 296.157 g/mol	logS: -3.93422	SlogP: 4.34082	Reactive groups: 0

Topological Properties
Globularity: 0.019204	Sterimol/B1: 1.99051	Sterimol/B2: 2.48666	Sterimol/B3: 3.43623
Sterimol/B4: 6.6915	Sterimol/L: 15.7613

Surface and Volume Properties
Accessible surface: 499.968	Positive charged surface: 250.915	Negative charged surface: 249.053	Volume: 254.875
Hydrophobic surface: 432.457	Hydrophilic surface: 67.511

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