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MMsINC code: MMs03548273

Type: Neutral
Formula: C₈H₉N₅O₄

SMILES:

O=C1NC(=Nc2n(cnc12)COCC(O)=O)N

InChI:

InChI=1/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8766 kcal/mol

Physical Properties
Molecular Weight: 239.191 g/mol	logS: -0.94505	SlogP: -1.1022	Reactive groups: 0

Topological Properties
Globularity: 0.00997786	Sterimol/B1: 2.37446	Sterimol/B2: 2.37588	Sterimol/B3: 2.4967
Sterimol/B4: 6.00027	Sterimol/L: 14.4077

Surface and Volume Properties
Accessible surface: 430.226	Positive charged surface: 291.351	Negative charged surface: 138.875	Volume: 192.5
Hydrophobic surface: 133.914	Hydrophilic surface: 296.312

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03548274
PUBCHEM-ZINC06119299