OAKWOOD-ZINC04243960

MMsINC code: MMs02549194

• Type: Neutral
• Formula: C₈H₁₅N₃O
• SMILES: O(CCNCc1nccn1C)C
• InChI: InChI=1/C8H15N3O/c1-11-5-3-10-8(11)7-9-4-6-12-2/h3,5,9H,4,6-7H2,1-2H3

Potential Energy
Epot(MMFF94)=29.2642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.228 g/mol
• logS: 0.40193
• SlogP: 0.7817
• Reactive groups: 0

Topological Properties

• Globularity: 0.114944
• Sterimol/B1: 2.25487
• Sterimol/B2: 2.39315
• Sterimol/B3: 4.68531
• Sterimol/B4: 5.71438
• Sterimol/L: 12.6773

Surface and Volume Properties

• Accessible surface: 411.238
• Positive charged surface: 361.417
• Negative charged surface: 49.8212
• Volume: 179
• Hydrophobic surface: 346.481
• Hydrophilic surface: 64.757

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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