OAKWOOD-ZINC02598087

MMsINC code: MMs02547258

• Type: Neutral
• Formula: C₇H₁₅N₃O₂
• SMILES: OCCN1CCN(CC1)C(=O)N
• InChI: InChI=1/C7H15N3O2/c8-7(12)10-3-1-9(2-4-10)5-6-11/h11H,1-6H2,(H2,8,12)

Potential Energy
Epot(MMFF94)=24.7054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.216 g/mol
• logS: 0.55148
• SlogP: -1.325
• Reactive groups: 0

Topological Properties

• Globularity: 0.110661
• Sterimol/B1: 2.37672
• Sterimol/B2: 2.98213
• Sterimol/B3: 3.36935
• Sterimol/B4: 4.95045
• Sterimol/L: 11.5919

Surface and Volume Properties

• Accessible surface: 367.556
• Positive charged surface: 308.11
• Negative charged surface: 59.4462
• Volume: 167.875
• Hydrophobic surface: 213.333
• Hydrophilic surface: 154.223

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