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MMsINC code: MMs03548269

Type: Ionized
Formula: C₈H₈N₅O₃-

SMILES:

O=C1NC(=Nc2n(cnc12)CCC(=O)[O-])N

InChI:

InChI=1/C8H9N5O3/c9-8-11-6-5(7(16)12-8)10-3-13(6)2-1-4(14)15/h3H,1-2H2,(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)=-17.7011 kcal/mol

Physical Properties
Molecular Weight: 222.184 g/mol	logS: -1.23928	SlogP: -2.0209	Reactive groups: 0

Topological Properties
Globularity: 0.0619058	Sterimol/B1: 2.2006	Sterimol/B2: 2.73111	Sterimol/B3: 3.15295
Sterimol/B4: 6.67519	Sterimol/L: 11.5043

Surface and Volume Properties
Accessible surface: 401.764	Positive charged surface: 243.39	Negative charged surface: 158.373	Volume: 181.875
Hydrophobic surface: 117.024	Hydrophilic surface: 284.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03548268
PUBCHEM-ZINC06119295