MMsINC Database Search


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MMsINC code: MMs01753890

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11Cl2N3O/c16-9-5-6-10(11(17)7-9)15(21)18-8-14-19-12-3-1-2-4-13(12)20-14/h1-7H,8H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2086 kcal/mol

Physical Properties
Molecular Weight: 320.179 g/mol	logS: -5.01901	SlogP: 4.0661	Reactive groups: 0

Topological Properties
Globularity: 0.0553619	Sterimol/B1: 3.21352	Sterimol/B2: 3.88877	Sterimol/B3: 4.61607
Sterimol/B4: 5.31553	Sterimol/L: 16.4974

Surface and Volume Properties
Accessible surface: 544.646	Positive charged surface: 246.486	Negative charged surface: 298.16	Volume: 272.5
Hydrophobic surface: 455.619	Hydrophilic surface: 89.027

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.