MMsINC Database Search


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MMsINC code: MMs03355763

Type: Neutral
Formula: C₁₁H₁₁N₅O₅

SMILES:

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

InChI:

InChI=1/C11H11N5O5/c1-14-9(8(12)10(17)15(2)11(14)18)13-5-6-3-4-7(21-6)16(19)20/h3-5H,12H2,1-2H3/b13-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1396 kcal/mol

Physical Properties
Molecular Weight: 293.239 g/mol	logS: -3.06102	SlogP: 0.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0566855	Sterimol/B1: 2.25872	Sterimol/B2: 3.2677	Sterimol/B3: 4.25203
Sterimol/B4: 6.95545	Sterimol/L: 15.834

Surface and Volume Properties
Accessible surface: 496.011	Positive charged surface: 302.498	Negative charged surface: 193.513	Volume: 243.25
Hydrophobic surface: 250.319	Hydrophilic surface: 245.692

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.