MMsINC Database Search


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MMsINC code: MMs00124594

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O

SMILES:

Clc1cc(NC(=O)Nc2ncc(cc2)C)ccc1Cl

InChI:

InChI=1/C13H11Cl2N3O/c1-8-2-5-12(16-7-8)18-13(19)17-9-3-4-10(14)11(15)6-9/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)=44.5471 kcal/mol

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

Topological Properties
Globularity: 0.0195936	Sterimol/B1: 2.94928	Sterimol/B2: 3.03295	Sterimol/B3: 3.07452
Sterimol/B4: 5.20813	Sterimol/L: 16.4939

Surface and Volume Properties
Accessible surface: 513.245	Positive charged surface: 259.511	Negative charged surface: 253.734	Volume: 252.875
Hydrophobic surface: 434.382	Hydrophilic surface: 78.863

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.