MMsINC Database Search


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MMsINC code: MMs01086523

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₄O₅

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(C)C)cc(Cl
)c1

InChI:

InChI=1/C15H12Cl2N4O5/c1-19(2)14-12(6-11(20(23)24)7-13(14)21(25)26)15(22)18-10-4-8(16)3-9(17)5-10/h3-7H,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.886 kcal/mol

Physical Properties
Molecular Weight: 399.19 g/mol	logS: -6.33132	SlogP: 4.1281	Reactive groups: 0

Topological Properties
Globularity: 0.058842	Sterimol/B1: 2.35823	Sterimol/B2: 2.7551	Sterimol/B3: 4.82523
Sterimol/B4: 8.63297	Sterimol/L: 15.8481

Surface and Volume Properties
Accessible surface: 576.422	Positive charged surface: 228.161	Negative charged surface: 348.261	Volume: 309.25
Hydrophobic surface: 415.833	Hydrophilic surface: 160.589

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.