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MMsINC code: MMs03548274

Type: Ionized
Formula: C₈H₈N₅O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9457 kcal/mol

Physical Properties
Molecular Weight: 238.183 g/mol	logS: -1.2055	SlogP: -2.4369	Reactive groups: 0

Topological Properties
Globularity: 0.0308668	Sterimol/B1: 2.40906	Sterimol/B2: 2.80742	Sterimol/B3: 3.68869
Sterimol/B4: 6.18332	Sterimol/L: 13.2069

Surface and Volume Properties
Accessible surface: 428.516	Positive charged surface: 262.805	Negative charged surface: 165.711	Volume: 189.125
Hydrophobic surface: 131.745	Hydrophilic surface: 296.771

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03548273
PUBCHEM-ZINC06119299