PUBCHEM-ZINC03869497

MMsINC code: MMs03078593

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-14.3374 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: 0.0341377
• Sterimol/B1: 2.94017
• Sterimol/B2: 3.40295
• Sterimol/B3: 4.46556
• Sterimol/B4: 4.55571
• Sterimol/L: 18.5252

Surface and Volume Properties

• Accessible surface: 551.681
• Positive charged surface: 336.566
• Negative charged surface: 215.116
• Volume: 265.5
• Hydrophobic surface: 100.948
• Hydrophilic surface: 450.733

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