PUBCHEM-ZINC03869851

MMsINC code: MMs03078976

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=1.42688 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: 0.178622
• Sterimol/B1: 3.59819
• Sterimol/B2: 4.36831
• Sterimol/B3: 4.78912
• Sterimol/B4: 5.4278
• Sterimol/L: 14.9932

Surface and Volume Properties

• Accessible surface: 553.601
• Positive charged surface: 361.518
• Negative charged surface: 192.083
• Volume: 264.625
• Hydrophobic surface: 98.3447
• Hydrophilic surface: 455.2563

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