SIAL-ZINC04533486

MMsINC code: MMs03918717

• Type: Neutral
• Formula: C₁₂H₁₂N₅O₆P
• SMILES: P1(OC2C(O1)C(OC2CO)n1c2N=Cn3c(ncc3)-c2nc1)(O)=O
• InChI: InChI=1/C12H12N5O6P/c18-3-6-8-9(23-24(19,20)22-8)12(21-6)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18H,3H2,(H,19,20)/t6-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=76.7309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.231 g/mol
• logS: -1.95251
• SlogP: -0.9325
• Reactive groups: 0

Topological Properties

• Globularity: 0.113744
• Sterimol/B1: 2.68332
• Sterimol/B2: 3.71158
• Sterimol/B3: 4.91951
• Sterimol/B4: 5.7105
• Sterimol/L: 15.429

Surface and Volume Properties

• Accessible surface: 519.632
• Positive charged surface: 333.353
• Negative charged surface: 186.28
• Volume: 268.25
• Hydrophobic surface: 219.559
• Hydrophilic surface: 300.073

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0