PUBCHEM-ZINC03869336

MMsINC code: MMs03078471

• Type: Neutral
• Formula: C₈H₁₄N₃O₇P
• SMILES: P(OCC1OC(n2cncc2N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=14.4519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.188 g/mol
• logS: 0.73258
• SlogP: -2.7809
• Reactive groups: 0

Topological Properties

• Globularity: 0.0938801
• Sterimol/B1: 2.22483
• Sterimol/B2: 2.91883
• Sterimol/B3: 3.9757
• Sterimol/B4: 7.1326
• Sterimol/L: 13.6849

Surface and Volume Properties

• Accessible surface: 471.273
• Positive charged surface: 310.335
• Negative charged surface: 160.938
• Volume: 227.375
• Hydrophobic surface: 158.852
• Hydrophilic surface: 312.421

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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