PUBCHEM-ZINC03869718

MMsINC code: MMs03078838

• Type: Neutral
• Formula: C₃H₇N₃O₂
• SMILES: O=C(NC(=O)N)CN
• InChI: InChI=1/C3H7N3O2/c4-1-2(7)6-3(5)8/h1,4H2,(H3,5,6,7,8)

Potential Energy
Epot(MMFF94)=6.83959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.108 g/mol
• logS: 0.21101
• SlogP: -1.86
• Reactive groups: 0

Topological Properties

• Globularity: 0.0246493
• Sterimol/B1: 2.17952
• Sterimol/B2: 2.32423
• Sterimol/B3: 2.42034
• Sterimol/B4: 3.89552
• Sterimol/L: 10.2476

Surface and Volume Properties

• Accessible surface: 281.67
• Positive charged surface: 205.325
• Negative charged surface: 76.3455
• Volume: 100.75
• Hydrophobic surface: 48.8669
• Hydrophilic surface: 232.8031

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