MMsINC Database Search


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MMsINC code: MMs00098925

Type: Neutral
Formula: C₉H₈N₂O₃

SMILES:

OC(=O)c1cc2nc([nH]c2cc1)CO

InChI:

InChI=1/C9H8N2O3/c12-4-8-10-6-2-1-5(9(13)14)3-7(6)11-8/h1-3,12H,4H2,(H,10,11)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0785 kcal/mol

Physical Properties
Molecular Weight: 192.174 g/mol	logS: -1.37682	SlogP: 1.0198	Reactive groups: 0

Topological Properties
Globularity: 0.00745192	Sterimol/B1: 2.37375	Sterimol/B2: 2.37636	Sterimol/B3: 3.00834
Sterimol/B4: 4.83447	Sterimol/L: 13.6146

Surface and Volume Properties
Accessible surface: 374.029	Positive charged surface: 236.11	Negative charged surface: 137.919	Volume: 169.625
Hydrophobic surface: 173.572	Hydrophilic surface: 200.457

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

MMs00098926
ASINEX-ZINC00247947