MMsINC Database Search


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MMsINC code: MMs00178540

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1nc(ccn1)C

InChI:

InChI=1/C13H11Cl2N3O2/c1-8-4-5-16-13(17-8)18-12(19)7-20-11-3-2-9(14)6-10(11)15/h2-6H,7H2,1H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7541 kcal/mol

Physical Properties
Molecular Weight: 312.156 g/mol	logS: -4.71826	SlogP: 3.10932	Reactive groups: 0

Topological Properties
Globularity: 0.00516281	Sterimol/B1: 2.37683	Sterimol/B2: 2.51231	Sterimol/B3: 2.65368
Sterimol/B4: 6.28812	Sterimol/L: 18.1848

Surface and Volume Properties
Accessible surface: 537.057	Positive charged surface: 278.296	Negative charged surface: 258.761	Volume: 263.375
Hydrophobic surface: 452.786	Hydrophilic surface: 84.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.