MMsINC Database Search


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MMsINC code: MMs00128234

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O

SMILES:

Clc1cc(NC(=O)NCc2ccncc2)ccc1Cl

InChI:

InChI=1/C13H11Cl2N3O/c14-11-2-1-10(7-12(11)15)18-13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9717 kcal/mol

Physical Properties
Molecular Weight: 296.157 g/mol	logS: -3.40653	SlogP: 3.9765	Reactive groups: 0

Topological Properties
Globularity: 0.0443555	Sterimol/B1: 2.76092	Sterimol/B2: 3.30352	Sterimol/B3: 3.40501
Sterimol/B4: 5.33507	Sterimol/L: 16.7673

Surface and Volume Properties
Accessible surface: 512.65	Positive charged surface: 274.631	Negative charged surface: 238.019	Volume: 255
Hydrophobic surface: 427.126	Hydrophilic surface: 85.524

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.