NCID-ZINC04507478

MMsINC code: MMs02388811

• Type: Neutral
• Formula: C₃H₈N₂O₂
• SMILES: O=C(NO)CCN
• InChI: InChI=1/C3H8N2O2/c4-2-1-3(6)5-7/h7H,1-2,4H2,(H,5,6)

Potential Energy
Epot(MMFF94)=22.4851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.109 g/mol
• logS: 0.75423
• SlogP: -1.1594
• Reactive groups: 0

Topological Properties

• Globularity: 0.0480623
• Sterimol/B1: 2.20393
• Sterimol/B2: 2.43666
• Sterimol/B3: 2.49914
• Sterimol/B4: 3.76834
• Sterimol/L: 10.3362

Surface and Volume Properties

• Accessible surface: 277.426
• Positive charged surface: 199.034
• Negative charged surface: 78.3921
• Volume: 95.375
• Hydrophobic surface: 81.1072
• Hydrophilic surface: 196.3188

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