PUBCHEM-ZINC03869718

MMsINC code: MMs03078839

• Type: Ionized
• Formula: C₃H₈N₃O₂+
• SMILES: O=C(NC(=O)N)C[NH3+]
• InChI: InChI=1/C3H7N3O2/c4-1-2(7)6-3(5)8/h1,4H2,(H3,5,6,7,8)/p+1

Potential Energy
Epot(MMFF94)=-13.8999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.116 g/mol
• logS: 0.2354
• SlogP: -2.5768
• Reactive groups: 0

Topological Properties

• Globularity: 0.0319655
• Sterimol/B1: 2.10528
• Sterimol/B2: 2.38481
• Sterimol/B3: 2.38546
• Sterimol/B4: 4.08989
• Sterimol/L: 10.3235

Surface and Volume Properties

• Accessible surface: 290.203
• Positive charged surface: 221.873
• Negative charged surface: 68.3297
• Volume: 104.375
• Hydrophobic surface: 39.3516
• Hydrophilic surface: 250.8514

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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