SIAL-ZINC04533485

MMsINC code: MMs03918715

• 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)=68.8652 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: 0.0610997
• Sterimol/B1: 3.57594
• Sterimol/B2: 3.92151
• Sterimol/B3: 4.35326
• Sterimol/B4: 6.08695
• Sterimol/L: 14.6567

Surface and Volume Properties

• Accessible surface: 526.957
• Positive charged surface: 340.375
• Negative charged surface: 186.581
• Volume: 269.25
• Hydrophobic surface: 228.573
• Hydrophilic surface: 298.384

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