PUBCHEM-ZINC06267171

MMsINC code: MMs03648308

• Type: Neutral
• Formula: C₉H₁₉N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCN=C(N)N)C
• InChI: InChI=1/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=10.5512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.283 g/mol
• logS: -0.5016
• SlogP: -2.0434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0458287
• Sterimol/B1: 2.50222
• Sterimol/B2: 4.12849
• Sterimol/B3: 4.56867
• Sterimol/B4: 4.95872
• Sterimol/L: 15.4842

Surface and Volume Properties

• Accessible surface: 495.562
• Positive charged surface: 356.956
• Negative charged surface: 138.605
• Volume: 231.25
• Hydrophobic surface: 154.173
• Hydrophilic surface: 341.389

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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