PUBCHEM-ZINC03871271

MMsINC code: MMs03080339

• Type: Neutral
• Formula: C₁₀H₁₁BrN₅O₇P
• SMILES: Brc1nc2c(n1C1OC3C(OP(OC3)(O)=O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4+,5-,8-/m1/s1

Potential Energy
Epot(MMFF94)=16.414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.104 g/mol
• logS: -2.84193
• SlogP: -1.8654
• Reactive groups: 0

Topological Properties

• Globularity: 0.0705697
• Sterimol/B1: 2.57482
• Sterimol/B2: 4.47899
• Sterimol/B3: 4.89604
• Sterimol/B4: 5.19559
• Sterimol/L: 15.3718

Surface and Volume Properties

• Accessible surface: 519.133
• Positive charged surface: 275.039
• Negative charged surface: 244.095
• Volume: 279.75
• Hydrophobic surface: 164.232
• Hydrophilic surface: 354.901

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1