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MMsINC code: MMs02858234

Type: Neutral
Formula: C₁₀H₁₄Cl₂N₃O₄P

SMILES:

ClCCN(P(Oc1ccc([N+](=O)[O-])cc1)(=O)N)CCCl

InChI:

InChI=1/C10H14Cl2N3O4P/c11-5-7-14(8-6-12)20(13,18)19-10-3-1-9(2-4-10)15(16)17/h1-4H,5-8H2,(H2,13,18)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0089 kcal/mol

Physical Properties
Molecular Weight: 342.119 g/mol	logS: -3.23848	SlogP: 1.7498	Reactive groups: 1

Topological Properties
Globularity: 0.0845997	Sterimol/B1: 2.61371	Sterimol/B2: 3.37074	Sterimol/B3: 4.52736
Sterimol/B4: 6.47347	Sterimol/L: 15.802

Surface and Volume Properties
Accessible surface: 529.474	Positive charged surface: 210.316	Negative charged surface: 319.157	Volume: 270.375
Hydrophobic surface: 230.49	Hydrophilic surface: 298.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.