MMsINC Database Search


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

MMsINC code: MMs00755876

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

O=C(N(CC)CC)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N

InChI:

InChI=1/C11H14N4O5/c1-3-13(4-2)11(16)8-5-7(14(17)18)6-9(10(8)12)15(19)20/h5-6H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.105 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -3.38078	SlogP: 1.5672	Reactive groups: 0

Topological Properties
Globularity: 0.183806	Sterimol/B1: 2.45005	Sterimol/B2: 4.92269	Sterimol/B3: 5.42499
Sterimol/B4: 5.7639	Sterimol/L: 13.3494

Surface and Volume Properties
Accessible surface: 468.813	Positive charged surface: 228.788	Negative charged surface: 240.024	Volume: 241.5
Hydrophobic surface: 211.247	Hydrophilic surface: 257.566

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.