MMsINC Database Search


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MMsINC code: MMs01086494

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

O=C(N)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC(C)(C)C

InChI:

InChI=1/C11H14N4O5/c1-11(2,3)13-9-7(10(12)16)4-6(14(17)18)5-8(9)15(19)20/h4-5,13H,1-3H3,(H2,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.319 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -3.99555	SlogP: 1.8123	Reactive groups: 0

Topological Properties
Globularity: 0.129041	Sterimol/B1: 2.53608	Sterimol/B2: 4.18594	Sterimol/B3: 4.40119
Sterimol/B4: 6.73527	Sterimol/L: 12.4086

Surface and Volume Properties
Accessible surface: 436.801	Positive charged surface: 206.203	Negative charged surface: 230.598	Volume: 234.875
Hydrophobic surface: 159.247	Hydrophilic surface: 277.554

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.