MMsINC Database Search


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MMsINC code: MMs02410779

Type: Neutral
Formula: C₉H₈N₂O₆

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1NCC(O)=O

InChI:

InChI=1/C9H8N2O6/c12-8(13)4-10-7-2-1-5(11(16)17)3-6(7)9(14)15/h1-3,10H,4H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9943 kcal/mol

Physical Properties
Molecular Weight: 240.171 g/mol	logS: -1.93681	SlogP: 0.7895	Reactive groups: 0

Topological Properties
Globularity: 0.00842393	Sterimol/B1: 2.24716	Sterimol/B2: 2.49567	Sterimol/B3: 2.52338
Sterimol/B4: 7.27407	Sterimol/L: 13.7841

Surface and Volume Properties
Accessible surface: 411.655	Positive charged surface: 202.839	Negative charged surface: 208.816	Volume: 189.375
Hydrophobic surface: 132.926	Hydrophilic surface: 278.729

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02410780
NCID-ZINC04830628