MMsINC Database Search


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MMsINC code: MMs01730372

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1OC=1C(=O)NC(=NC=1C)NC(=O)C

InChI:

InChI=1/C13H11Cl2N3O3/c1-6-11(12(20)18-13(16-6)17-7(2)19)21-10-4-3-8(14)5-9(10)15/h3-5H,1-2H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7545 kcal/mol

Physical Properties
Molecular Weight: 328.155 g/mol	logS: -4.49597	SlogP: 2.2256	Reactive groups: 0

Topological Properties
Globularity: 0.0745369	Sterimol/B1: 2.11214	Sterimol/B2: 3.12747	Sterimol/B3: 4.31983
Sterimol/B4: 6.6613	Sterimol/L: 15.9198

Surface and Volume Properties
Accessible surface: 523.772	Positive charged surface: 245.234	Negative charged surface: 278.538	Volume: 267.375
Hydrophobic surface: 395.205	Hydrophilic surface: 128.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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.