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NCID-ZINC04367295

MMsINC code: MMs02384504

Type: Tautomer
Formula: C₅H₆N₆

SMILES:

[nH]1c2ncnc(N)c2nc1N

InChI:

InChI=1/C5H6N6/c6-3-2-4(9-1-8-3)11-5(7)10-2/h1H,(H5,6,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3767 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.145 g/mol	logS: -1.8267	SlogP: -0.4827	Reactive groups: 0

Topological Properties
Globularity: 2.04297e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09792	Sterimol/B3: 2.25145
Sterimol/B4: 5.58743	Sterimol/L: 9.63767

Surface and Volume Properties
Accessible surface: 311.461	Positive charged surface: 246.106	Negative charged surface: 65.3548	Volume: 129.5
Hydrophobic surface: 40.2083	Hydrophilic surface: 271.2527

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02384503
NCID-ZINC04367295