MMsINC Database Search


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MMsINC code: MMs02474025

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₄O₅

SMILES:

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

InChI:

InChI=1/C13H16Cl2N4O5/c1-16(2)13(20)9-7-11(17(5-3-14)6-4-15)12(19(23)24)8-10(9)18(21)22/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.209 kcal/mol

Physical Properties
Molecular Weight: 379.2 g/mol	logS: -4.46345	SlogP: 2.4888	Reactive groups: 1

Topological Properties
Globularity: 0.293578	Sterimol/B1: 3.96297	Sterimol/B2: 5.51833	Sterimol/B3: 5.70399
Sterimol/B4: 6.94416	Sterimol/L: 11.9885

Surface and Volume Properties
Accessible surface: 550.496	Positive charged surface: 252.953	Negative charged surface: 297.543	Volume: 304.75
Hydrophobic surface: 249.702	Hydrophilic surface: 300.794

Pharmacophoric Properties
Hydrogen bond donors: 0	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.