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MMsINC code: MMs03205286

Type: Neutral
Formula: C₈H₉N₅O₃

SMILES:

O=C1N=C(Nc2ncn(c12)CCC(O)=O)N

InChI:

InChI=1/C8H9N5O3/c9-8-11-6-5(7(16)12-8)13(3-10-6)2-1-4(14)15/h3H,1-2H2,(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)=-37.3339 kcal/mol

Physical Properties
Molecular Weight: 223.192 g/mol	logS: -0.97883	SlogP: -0.4954	Reactive groups: 0

Topological Properties
Globularity: 0.0499924	Sterimol/B1: 2.30156	Sterimol/B2: 2.86331	Sterimol/B3: 2.94617
Sterimol/B4: 5.95486	Sterimol/L: 13.3368

Surface and Volume Properties
Accessible surface: 400.493	Positive charged surface: 269.621	Negative charged surface: 130.873	Volume: 181.875
Hydrophobic surface: 103.607	Hydrophilic surface: 296.886

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03205287
PUBCHEM-ZINC05117718