KEYORGANICS-ZINC03997605

MMsINC code: MMs02114497

• Type: Ionized
• Formula: C₃H₉N₂O₂+
• SMILES: O=C(NO)C([NH3+])C
• InChI: InChI=1/C3H8N2O2/c1-2(4)3(6)5-7/h2,7H,4H2,1H3,(H,5,6)/p+1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=27.7576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.117 g/mol
• logS: 0.33333
• SlogP: -1.8778
• Reactive groups: 0

Topological Properties

• Globularity: 0.153548
• Sterimol/B1: 2.31927
• Sterimol/B2: 2.57037
• Sterimol/B3: 3.31093
• Sterimol/B4: 4.55527
• Sterimol/L: 8.77324

Surface and Volume Properties

• Accessible surface: 271.566
• Positive charged surface: 187.919
• Negative charged surface: 83.6465
• Volume: 99.625
• Hydrophobic surface: 69.1597
• Hydrophilic surface: 202.4063

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1