MMsINC Database Search


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MMsINC code: MMs00296837

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5423 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -3.87655	SlogP: 1.6151	Reactive groups: 0

Topological Properties
Globularity: 0.0143832	Sterimol/B1: 2.4231	Sterimol/B2: 2.57205	Sterimol/B3: 4.92396
Sterimol/B4: 5.13942	Sterimol/L: 16.3328

Surface and Volume Properties
Accessible surface: 490.642	Positive charged surface: 259.62	Negative charged surface: 231.022	Volume: 239
Hydrophobic surface: 237.725	Hydrophilic surface: 252.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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.