MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02468442

Type: Neutral
Formula: C₁₁H₁₃ClN₄O₅

SMILES:

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

InChI:

InChI=1/C11H13ClN4O5/c1-2-14(4-3-12)9-5-7(11(13)17)8(15(18)19)6-10(9)16(20)21/h5-6H,2-4H2,1H3,(H2,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.162 kcal/mol

Physical Properties
Molecular Weight: 316.701 g/mol	logS: -4.23736	SlogP: 1.667	Reactive groups: 1

Topological Properties
Globularity: 0.22867	Sterimol/B1: 2.46112	Sterimol/B2: 5.01853	Sterimol/B3: 5.57054
Sterimol/B4: 6.87148	Sterimol/L: 12.6508

Surface and Volume Properties
Accessible surface: 491.134	Positive charged surface: 217.332	Negative charged surface: 273.802	Volume: 253.875
Hydrophobic surface: 162.971	Hydrophilic surface: 328.163

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.