MMsINC Database Search


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MMsINC code: MMs01066542

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCc1ccc(Cl)cc1

InChI:

InChI=1/C17H13Cl2N3O/c18-13-5-1-11(2-6-13)10-20-17(23)16-9-15(21-22-16)12-3-7-14(19)8-4-12/h1-9H,10H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8331 kcal/mol

Physical Properties
Molecular Weight: 346.217 g/mol	logS: -5.75163	SlogP: 4.5799	Reactive groups: 0

Topological Properties
Globularity: 0.0314425	Sterimol/B1: 2.42001	Sterimol/B2: 4.07685	Sterimol/B3: 4.33483
Sterimol/B4: 4.81829	Sterimol/L: 20.6372

Surface and Volume Properties
Accessible surface: 590.945	Positive charged surface: 252.051	Negative charged surface: 338.893	Volume: 303.875
Hydrophobic surface: 477.439	Hydrophilic surface: 113.506

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.