PUBCHEM-ZINC03871216

MMsINC code: MMs03080295

• Type: Neutral
• Formula: C₁₀H₁₄N₄O₁₁P₂
• SMILES: P(Oc1ncnc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=-61.7015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.187 g/mol
• logS: -0.52216
• SlogP: -4.0186
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608005
• Sterimol/B1: 2.26412
• Sterimol/B2: 3.46219
• Sterimol/B3: 4.88303
• Sterimol/B4: 7.17156
• Sterimol/L: 17.1086

Surface and Volume Properties

• Accessible surface: 605.428
• Positive charged surface: 373.743
• Negative charged surface: 231.685
• Volume: 303.75
• Hydrophobic surface: 144.028
• Hydrophilic surface: 461.4

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0