PUBCHEM-ZINC03869854

MMsINC code: MMs03078982

• Type: Neutral
• Formula: C₉H₁₆N₅O₈P
• SMILES: P(OCC1OC(NC=2NC(=NC(=O)C=2N)N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4+,5-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-7.01721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.228 g/mol
• logS: 0.15541
• SlogP: -5.3659
• Reactive groups: 0

Topological Properties

• Globularity: 0.204353
• Sterimol/B1: 4.18251
• Sterimol/B2: 4.66127
• Sterimol/B3: 4.90903
• Sterimol/B4: 5.65275
• Sterimol/L: 14.4346

Surface and Volume Properties

• Accessible surface: 557.802
• Positive charged surface: 360.705
• Negative charged surface: 197.096
• Volume: 265
• Hydrophobic surface: 92.6716
• Hydrophilic surface: 465.1304

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0