SIAL-ZINC04514082

MMsINC code: MMs03916274

• Type: Neutral
• Formula: C₁₀H₁₃BrN₅O₇P
• SMILES: Brc1nc2c(ncnc2N)n1C1OC(COP(O)(O)=O)C(O)C1O
• InChI: InChI=1/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=18.2282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.12 g/mol
• logS: -2.44239
• SlogP: -2.0752
• Reactive groups: 0

Topological Properties

• Globularity: 0.105042
• Sterimol/B1: 2.91861
• Sterimol/B2: 4.3218
• Sterimol/B3: 5.56996
• Sterimol/B4: 5.70908
• Sterimol/L: 14.6407

Surface and Volume Properties

• Accessible surface: 559.746
• Positive charged surface: 326.515
• Negative charged surface: 233.231
• Volume: 290.75
• Hydrophobic surface: 177.123
• Hydrophilic surface: 382.623

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 1