MMsINC Database Search


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MMsINC code: MMs01427225

Type: Neutral
Formula: C₁₂H₁₄ClN₃O₄

SMILES:

Clc1ncccc1C(OC(C(C)C)C(=O)NC(=O)N)=O

InChI:

InChI=1/C12H14ClN3O4/c1-6(2)8(10(17)16-12(14)19)20-11(18)7-4-3-5-15-9(7)13/h3-6,8H,1-2H3,(H3,14,16,17,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8313 kcal/mol

Physical Properties
Molecular Weight: 299.714 g/mol	logS: -2.79186	SlogP: 1.1113	Reactive groups: 0

Topological Properties
Globularity: 0.117575	Sterimol/B1: 2.09281	Sterimol/B2: 3.86759	Sterimol/B3: 5.5562
Sterimol/B4: 6.46006	Sterimol/L: 15.2559

Surface and Volume Properties
Accessible surface: 500.737	Positive charged surface: 292.346	Negative charged surface: 208.391	Volume: 255.625
Hydrophobic surface: 276.271	Hydrophilic surface: 224.466

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.