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MMsINC code: MMs03909187

Type: Neutral
Formula: C₁₀H₁₀N₄O₆

SMILES:

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

InChI:

InChI=1/C10H10N4O6/c11-10(17)13(6-9(15)16)12-5-1-2-7-3-4-8(20-7)14(18)19/h1-5H,6H2,(H2,11,17)(H,15,16)/b2-1-,12-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9132 kcal/mol

Physical Properties
Molecular Weight: 282.212 g/mol	logS: -2.96619	SlogP: 0.6521	Reactive groups: 0

Topological Properties
Globularity: 0.157919	Sterimol/B1: 2.75333	Sterimol/B2: 2.91785	Sterimol/B3: 5.25033
Sterimol/B4: 5.62829	Sterimol/L: 13.3192

Surface and Volume Properties
Accessible surface: 484.893	Positive charged surface: 237.535	Negative charged surface: 247.359	Volume: 228.25
Hydrophobic surface: 162.88	Hydrophilic surface: 322.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03909188
PUBCHEM-ZINC07000124