KEYORGANICS-ZINC03997604

MMsINC code: MMs02114494

• Type: Neutral
• Formula: C₃H₈N₂O₂
• SMILES: O=C(NO)C(N)C
• InChI: InChI=1/C3H8N2O2/c1-2(4)3(6)5-7/h2,7H,4H2,1H3,(H,5,6)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=44.5035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.109 g/mol
• logS: 0.30894
• SlogP: -1.161
• Reactive groups: 0

Topological Properties

• Globularity: 0.140749
• Sterimol/B1: 2.28493
• Sterimol/B2: 2.52427
• Sterimol/B3: 3.34867
• Sterimol/B4: 4.40083
• Sterimol/L: 8.94052

Surface and Volume Properties

• Accessible surface: 267.384
• Positive charged surface: 175.447
• Negative charged surface: 91.9364
• Volume: 96.5
• Hydrophobic surface: 67.4698
• Hydrophilic surface: 199.9142

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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