PUBCHEM-ZINC05855797

MMsINC code: MMs03419546

• Type: Neutral
• Formula: C₅H₁₃N₃O
• SMILES: O=C(NCC(N)CN)C
• InChI: InChI=1/C5H13N3O/c1-4(9)8-3-5(7)2-6/h5H,2-3,6-7H2,1H3,(H,8,9)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=14.2669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.179 g/mol
• logS: 0.84681
• SlogP: -1.5915
• Reactive groups: 0

Topological Properties

• Globularity: 0.0717546
• Sterimol/B1: 2.68875
• Sterimol/B2: 2.95482
• Sterimol/B3: 3.10136
• Sterimol/B4: 3.70162
• Sterimol/L: 11.8068

Surface and Volume Properties

• Accessible surface: 337.046
• Positive charged surface: 263.144
• Negative charged surface: 73.9015
• Volume: 137.625
• Hydrophobic surface: 172.69
• Hydrophilic surface: 164.356

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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