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IBS-ZINC03985038

MMsINC code: MMs01873198

Type: Neutral
Formula: C₅H₇N₃O₂

SMILES:

OC(=O)c1ncn(C)c1N

InChI:

InChI=1/C5H7N3O2/c1-8-2-7-3(4(8)6)5(9)10/h2H,6H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1703 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.13 g/mol	logS: -0.03757	SlogP: 0.0597	Reactive groups: 0

Topological Properties
Globularity: 0.0192438	Sterimol/B1: 2.1025	Sterimol/B2: 2.51341	Sterimol/B3: 3.70353
Sterimol/B4: 4.08486	Sterimol/L: 10.28

Surface and Volume Properties
Accessible surface: 304.32	Positive charged surface: 219.749	Negative charged surface: 84.571	Volume: 122.625
Hydrophobic surface: 144.439	Hydrophilic surface: 159.881

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

MMs01873199
IBS-ZINC03985038