MMsINC Database Search


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MMsINC code: MMs02477801

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₄O₅

SMILES:

ClCCN(CCCl)c1ccc(C(=O)N)c([N+](=O)[O-])c1[N+](=O)[O-]

InChI:

InChI=1/C11H12Cl2N4O5/c12-3-5-15(6-4-13)8-2-1-7(11(14)18)9(16(19)20)10(8)17(21)22/h1-2H,3-6H2,(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.248 kcal/mol

Physical Properties
Molecular Weight: 351.146 g/mol	logS: -4.67543	SlogP: 1.8859	Reactive groups: 1

Topological Properties
Globularity: 0.340211	Sterimol/B1: 2.80294	Sterimol/B2: 5.17261	Sterimol/B3: 5.90001
Sterimol/B4: 6.18353	Sterimol/L: 11.7539

Surface and Volume Properties
Accessible surface: 511.784	Positive charged surface: 195.241	Negative charged surface: 316.543	Volume: 268.25
Hydrophobic surface: 146.433	Hydrophilic surface: 365.351

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