IBS-ZINC02430554

MMsINC code: MMs01861616

• Type: Neutral
• Formula: C₆H₁₃N₃O
• SMILES: O1CCCC1CNC(N)=N
• InChI: InChI=1/C6H13N3O/c7-6(8)9-4-5-2-1-3-10-5/h5H,1-4H2,(H4,7,8,9)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-18.7209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.19 g/mol
• logS: -0.6061
• SlogP: -0.35153
• Reactive groups: 0

Topological Properties

• Globularity: 0.0900796
• Sterimol/B1: 2.5721
• Sterimol/B2: 2.91153
• Sterimol/B3: 3.50969
• Sterimol/B4: 3.82831
• Sterimol/L: 11.1584

Surface and Volume Properties

• Accessible surface: 346.531
• Positive charged surface: 274.869
• Negative charged surface: 71.6617
• Volume: 145.5
• Hydrophobic surface: 191.132
• Hydrophilic surface: 155.399

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1