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NCID-ZINC01699916

MMsINC code: MMs02329815

Type: Ionized
Formula: C₅H₅N₄O₂-

SMILES:

O=C([O-])c1cnc(nc1N)N

InChI:

InChI=1/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-41.3333 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.121 g/mol	logS: -0.87235	SlogP: -1.9955	Reactive groups: 0

Topological Properties
Globularity: 9.50414e-09	Sterimol/B1: 2.097	Sterimol/B2: 2.09713	Sterimol/B3: 2.52479
Sterimol/B4: 5.64357	Sterimol/L: 10.0132

Surface and Volume Properties
Accessible surface: 299.584	Positive charged surface: 186.257	Negative charged surface: 113.327	Volume: 124
Hydrophobic surface: 43.924	Hydrophilic surface: 255.66

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

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Parent related molecule:

MMs02329814
NCID-ZINC01699916