MMsINC Database Search


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MMsINC code: MMs00138355

Type: Neutral
Formula: C₁₀H₉Cl₂N₅O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1nn(nn1)C

InChI:

InChI=1/C10H9Cl2N5O2/c1-17-15-10(14-16-17)13-9(18)5-19-8-3-2-6(11)4-7(8)12/h2-4H,5H2,1H3,(H,13,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2363 kcal/mol

Physical Properties
Molecular Weight: 302.121 g/mol	logS: -3.3466	SlogP: 1.8936	Reactive groups: 0

Topological Properties
Globularity: 0.00585922	Sterimol/B1: 2.37573	Sterimol/B2: 2.51298	Sterimol/B3: 3.68774
Sterimol/B4: 5.22254	Sterimol/L: 18.0352

Surface and Volume Properties
Accessible surface: 512.056	Positive charged surface: 242.966	Negative charged surface: 269.09	Volume: 238.875
Hydrophobic surface: 370.899	Hydrophilic surface: 141.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.