ACROSORGANICS-ZINC01558643

MMsINC code: MMs00009213

• Type: Neutral
• Formula: C₃H₈N₂O
• SMILES: O=C(CN)CN
• InChI: InChI=1/C3H8N2O/c4-1-3(6)2-5/h1-2,4-5H2

Potential Energy
Epot(MMFF94)=31.8999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.11 g/mol
• logS: 0.69539
• SlogP: -1.5271
• Reactive groups: 1

Topological Properties

• Globularity: 0.0674217
• Sterimol/B1: 2.25739
• Sterimol/B2: 2.3169
• Sterimol/B3: 2.50583
• Sterimol/B4: 3.64282
• Sterimol/L: 9.23107

Surface and Volume Properties

• Accessible surface: 261.211
• Positive charged surface: 208.782
• Negative charged surface: 52.429
• Volume: 86.75
• Hydrophobic surface: 94.1922
• Hydrophilic surface: 167.0188

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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