MMsINC Database Search


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MMsINC code: MMs01895308

Type: Neutral
Formula: C₁₁H₁₁N₅O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC=1N(C)C(=O)N(C)C(=O)C=1

InChI:

InChI=1/C11H11N5O5/c1-14-8(5-9(17)15(2)11(14)18)13-12-6-7-3-4-10(21-7)16(19)20/h3-6,13H,1-2H3/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.713 kcal/mol

Physical Properties
Molecular Weight: 293.239 g/mol	logS: -3.0014	SlogP: 0.4765	Reactive groups: 0

Topological Properties
Globularity: 0.00655738	Sterimol/B1: 1.969	Sterimol/B2: 2.37329	Sterimol/B3: 2.51294
Sterimol/B4: 7.61078	Sterimol/L: 15.5843

Surface and Volume Properties
Accessible surface: 508.218	Positive charged surface: 298.816	Negative charged surface: 209.403	Volume: 241.75
Hydrophobic surface: 276.209	Hydrophilic surface: 232.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.