NCID-ZINC01600800

MMsINC code: MMs02253871

• Type: Neutral
• Formula: C₃H₇N₃O₃
• SMILES: O(NC(N)=N)CC(O)=O
• InChI: InChI=1/C3H7N3O3/c4-3(5)6-9-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

Potential Energy
Epot(MMFF94)=-4.89462 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.107 g/mol
• logS: -0.16148
• SlogP: -1.51433
• Reactive groups: 0

Topological Properties

• Globularity: 0.0145337
• Sterimol/B1: 2.11464
• Sterimol/B2: 2.37491
• Sterimol/B3: 2.3752
• Sterimol/B4: 4.0893
• Sterimol/L: 11.4409

Surface and Volume Properties

• Accessible surface: 304.714
• Positive charged surface: 204.206
• Negative charged surface: 100.508
• Volume: 110.625
• Hydrophobic surface: 47.2988
• Hydrophilic surface: 257.4152

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