MMsINC Database Search


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MMsINC code: MMs02381921

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₄O₅

SMILES:

ClCCN(CCCl)c1cc(C(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.154 kcal/mol

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

Topological Properties
Globularity: 0.38089	Sterimol/B1: 3.84245	Sterimol/B2: 5.82718	Sterimol/B3: 5.88153
Sterimol/B4: 6.23967	Sterimol/L: 10.8917

Surface and Volume Properties
Accessible surface: 513.936	Positive charged surface: 192.78	Negative charged surface: 321.156	Volume: 270.375
Hydrophobic surface: 136.787	Hydrophilic surface: 377.149

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.