SIAL-ZINC04552407

MMsINC code: MMs03922578

• Type: Neutral
• Formula: C₁₀H₁₅N₅O₁₁P₂
• SMILES: P(OC1C(OP(O)(O)=O)C(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(O)(O)=O
• InChI: InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6(26-28(21,22)23)5(3(1-16)24-9)25-27(18,19)20/h2-3,5-6,9,16H,1H2,(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=-94.5729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.202 g/mol
• logS: -0.24082
• SlogP: -4.6267
• Reactive groups: 0

Topological Properties

• Globularity: 0.061536
• Sterimol/B1: 2.87602
• Sterimol/B2: 3.19012
• Sterimol/B3: 3.58426
• Sterimol/B4: 8.90534
• Sterimol/L: 14.6029

Surface and Volume Properties

• Accessible surface: 567.148
• Positive charged surface: 327.213
• Negative charged surface: 239.935
• Volume: 312.25
• Hydrophobic surface: 114.072
• Hydrophilic surface: 453.076

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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