MMsINC Database Search


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MMsINC code: MMs02477775

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₄O₅

SMILES:

ClCCN(CCCl)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C(=O)N

InChI:

InChI=1/C11H12Cl2N4O5/c12-1-3-15(4-2-13)8-6-10(17(21)22)9(16(19)20)5-7(8)11(14)18/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)=138.353 kcal/mol

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

Topological Properties
Globularity: 0.402917	Sterimol/B1: 4.33996	Sterimol/B2: 5.6009	Sterimol/B3: 6.1471
Sterimol/B4: 6.40889	Sterimol/L: 11.2667

Surface and Volume Properties
Accessible surface: 515.117	Positive charged surface: 187.142	Negative charged surface: 327.974	Volume: 271.875
Hydrophobic surface: 139.291	Hydrophilic surface: 375.826

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.