MMsINC Database Search


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MMsINC code: MMs02187336

Type: Neutral
Formula: C₁₀H₁₁Cl₂N₃O₃

SMILES:

Clc1cc(NC(=O)NNC(OCC)=O)ccc1Cl

InChI:

InChI=1/C10H11Cl2N3O3/c1-2-18-10(17)15-14-9(16)13-6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,15,17)(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6126 kcal/mol

Physical Properties
Molecular Weight: 292.122 g/mol	logS: -3.58529	SlogP: 2.776	Reactive groups: 0

Topological Properties
Globularity: 0.0151915	Sterimol/B1: 2.50976	Sterimol/B2: 2.91748	Sterimol/B3: 2.95345
Sterimol/B4: 5.16305	Sterimol/L: 17.4995

Surface and Volume Properties
Accessible surface: 503.19	Positive charged surface: 247.524	Negative charged surface: 255.666	Volume: 236.5
Hydrophobic surface: 342.778	Hydrophilic surface: 160.412

Pharmacophoric Properties
Hydrogen bond donors: 3	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.