MMsINC Database Search


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MMsINC code: MMs01075447

Type: Neutral
Formula: C₁₀H₉Cl₃N₂O₄

SMILES:

ClC(Cl)(Cl)C1NOC(O)(C1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H9Cl3N2O4/c11-10(12,13)8-5-9(16,19-14-8)6-1-3-7(4-2-6)15(17)18/h1-4,8,14,16H,5H2/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.028 kcal/mol

Physical Properties
Molecular Weight: 327.551 g/mol	logS: -4.60039	SlogP: 3.135	Reactive groups: 1

Topological Properties
Globularity: 0.104032	Sterimol/B1: 2.80896	Sterimol/B2: 2.84395	Sterimol/B3: 4.73302
Sterimol/B4: 5.24443	Sterimol/L: 14.5341

Surface and Volume Properties
Accessible surface: 471.529	Positive charged surface: 139.712	Negative charged surface: 331.817	Volume: 241.75
Hydrophobic surface: 169.271	Hydrophilic surface: 302.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.