PUBCHEM-ZINC03869498

MMsINC code: MMs03078595

• Type: Neutral
• Formula: C₉H₁₇N₄O₉P
• SMILES: P(OCC(O)C(O)C(O)CNC=1NC(=O)NC(=O)C=1N)(O)(O)=O
• InChI: InChI=1/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-21.4424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.228 g/mol
• logS: 0.73092
• SlogP: -5.335
• Reactive groups: 0

Topological Properties

• Globularity: 0.0378384
• Sterimol/B1: 3.33479
• Sterimol/B2: 3.44873
• Sterimol/B3: 4.46564
• Sterimol/B4: 4.54605
• Sterimol/L: 18.5172

Surface and Volume Properties

• Accessible surface: 554.911
• Positive charged surface: 335.557
• Negative charged surface: 219.354
• Volume: 268.125
• Hydrophobic surface: 86.844
• Hydrophilic surface: 468.067

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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