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MMsINC code: MMs02276151

Type: Neutral
Formula: C₉H₈N₂O₅

SMILES:

Oc1cc(NC(=O)\C=N\O)ccc1C(O)=O

InChI:

InChI=1/C9H8N2O5/c12-7-3-5(11-8(13)4-10-16)1-2-6(7)9(14)15/h1-4,12,16H,(H,11,13)(H,14,15)/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8972 kcal/mol

Physical Properties
Molecular Weight: 224.172 g/mol	logS: -1.04219	SlogP: 0.4889	Reactive groups: 0

Topological Properties
Globularity: 0.0100891	Sterimol/B1: 2.097	Sterimol/B2: 2.76329	Sterimol/B3: 2.83734
Sterimol/B4: 4.82106	Sterimol/L: 14.6445

Surface and Volume Properties
Accessible surface: 414.126	Positive charged surface: 245.224	Negative charged surface: 168.902	Volume: 184.5
Hydrophobic surface: 127.694	Hydrophilic surface: 286.432

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02276152
NCID-ZINC01631087