MMsINC Database Search


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MMsINC code: MMs01084685

Type: Neutral
Formula: C₁₁H₁₃N₃O₆

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NC(C)(C)C

InChI:

InChI=1/C11H13N3O6/c1-11(2,3)12-10(16)7-4-6(13(17)18)5-8(9(7)15)14(19)20/h4-5,15H,1-3H3,(H,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.004 kcal/mol

Physical Properties
Molecular Weight: 283.24 g/mol	logS: -3.73115	SlogP: 1.7369	Reactive groups: 0

Topological Properties
Globularity: 0.0649413	Sterimol/B1: 2.35658	Sterimol/B2: 4.14443	Sterimol/B3: 4.89041
Sterimol/B4: 6.32186	Sterimol/L: 13.5317

Surface and Volume Properties
Accessible surface: 468.707	Positive charged surface: 218.238	Negative charged surface: 250.469	Volume: 235
Hydrophobic surface: 204.815	Hydrophilic surface: 263.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.