NCID-ZINC01714182

MMsINC code: MMs02340471

• Type: Neutral
• Formula: C₉H₁₅IN₃O₇P
• SMILES: IC1N(C2OC(COP(O)(O)=O)C(O)C2)C(=O)N=C(N)C1
• InChI: InChI=1/C9H15IN3O7P/c10-6-2-7(11)12-9(15)13(6)8-1-4(14)5(20-8)3-19-21(16,17)18/h4-6,8,14H,1-3H2,(H2,11,12,15)(H2,16,17,18)/t4-,5-,6-,8-/m0/s1

Potential Energy
Epot(MMFF94)=-68.5304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.111 g/mol
• logS: -1.56265
• SlogP: -1.1347
• Reactive groups: 0

Topological Properties

• Globularity: 0.072739
• Sterimol/B1: 2.36352
• Sterimol/B2: 3.31679
• Sterimol/B3: 4.8061
• Sterimol/B4: 7.10998
• Sterimol/L: 15.2372

Surface and Volume Properties

• Accessible surface: 536.523
• Positive charged surface: 305.699
• Negative charged surface: 230.825
• Volume: 273.75
• Hydrophobic surface: 219.934
• Hydrophilic surface: 316.589

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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