SIAL-ZINC04517664

MMsINC code: MMs03916397

• Type: Neutral
• Formula: C₁₀H₁₂N₅O₇P
• SMILES: P1(OC2C(OC(N3c4ncnc(N)c4NC3=O)C2O)CO1)(O)=O
• InChI: InChI=1/C10H12N5O7P/c11-7-4-8(13-2-12-7)15(10(17)14-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,14,17)(H,18,19)(H2,11,12,13)/t3-,5-,6-,9+/m0/s1

Potential Energy
Epot(MMFF94)=24.7885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.208 g/mol
• logS: -0.79555
• SlogP: -2.0579
• Reactive groups: 0

Topological Properties

• Globularity: 0.0756775
• Sterimol/B1: 2.47889
• Sterimol/B2: 3.36356
• Sterimol/B3: 4.24369
• Sterimol/B4: 5.81202
• Sterimol/L: 15.2885

Surface and Volume Properties

• Accessible surface: 492.243
• Positive charged surface: 328.294
• Negative charged surface: 163.949
• Volume: 252.125
• Hydrophobic surface: 134.139
• Hydrophilic surface: 358.104

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