ACDBLOCKS-ZINC01563631

MMsINC code: MMs00000354

• Type: Neutral
• Formula: C₅H₉N₃
• SMILES: n1ccn(c1)CCN
• InChI: InChI=1/C5H9N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3,6H2

Potential Energy
Epot(MMFF94)=8.3598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.148 g/mol
• logS: 0.42553
• SlogP: 0.1082
• Reactive groups: 0

Topological Properties

• Globularity: 0.111458
• Sterimol/B1: 2.33437
• Sterimol/B2: 3.01041
• Sterimol/B3: 3.11837
• Sterimol/B4: 4.20271
• Sterimol/L: 10.1

Surface and Volume Properties

• Accessible surface: 299.188
• Positive charged surface: 245.622
• Negative charged surface: 53.5656
• Volume: 116.875
• Hydrophobic surface: 192.131
• Hydrophilic surface: 107.057

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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