CHEMDIV-ZINC06823056

MMsINC code: MMs01044505

• Type: Neutral
• Formula: C₃H₅N₅O₂
• SMILES: OC(=O)CNc1[nH]nnn1
• InChI: InChI=1/C3H5N5O2/c9-2(10)1-4-3-5-7-8-6-3/h1H2,(H,9,10)(H2,4,5,6,7,8)

Potential Energy
Epot(MMFF94)=26.8632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.106 g/mol
• logS: 0.2705
• SlogP: -1.3038
• Reactive groups: 0

Topological Properties

• Globularity: 0.0196302
• Sterimol/B1: 2.37367
• Sterimol/B2: 2.37643
• Sterimol/B3: 2.61689
• Sterimol/B4: 3.53575
• Sterimol/L: 10.9076

Surface and Volume Properties

• Accessible surface: 293.072
• Positive charged surface: 147.056
• Negative charged surface: 111.628
• Volume: 111
• Hydrophobic surface: 66.3119
• Hydrophilic surface: 226.7601

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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