PUBCHEM-ZINC03869248

MMsINC code: MMs03078362

• Type: Neutral
• Formula: C₁₀H₁₅N₅O₁₀P₂
• SMILES: P(OC1C(O)C(OC1COP(O)(O)=O)n1c2ncnc(N)c2nc1)(O)(O)=O
• InChI: InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=-51.1176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.203 g/mol
• logS: -0.53784
• SlogP: -3.7909
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964311
• Sterimol/B1: 2.95986
• Sterimol/B2: 4.57687
• Sterimol/B3: 4.68041
• Sterimol/B4: 7.03228
• Sterimol/L: 14.7567

Surface and Volume Properties

• Accessible surface: 597.621
• Positive charged surface: 361.512
• Negative charged surface: 236.109
• Volume: 306.125
• Hydrophobic surface: 110.407
• Hydrophilic surface: 487.214

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