NCID-ZINC01611082

MMsINC code: MMs02261802

• Type: Neutral
• Formula: C₉H₁₄N₃O₆P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)CC1)(O)(O)=O
• InChI: InChI=1/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8-/m1/s1

Potential Energy
Epot(MMFF94)=-54.3857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.2 g/mol
• logS: -0.66861
• SlogP: -1.1629
• Reactive groups: 0

Topological Properties

• Globularity: 0.100177
• Sterimol/B1: 2.76594
• Sterimol/B2: 4.14473
• Sterimol/B3: 4.33798
• Sterimol/B4: 5.19613
• Sterimol/L: 14.6301

Surface and Volume Properties

• Accessible surface: 485.735
• Positive charged surface: 299.405
• Negative charged surface: 186.329
• Volume: 231.625
• Hydrophobic surface: 203.049
• Hydrophilic surface: 282.686

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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