PUBCHEM-ZINC03869497

MMsINC code: MMs03078594

• Type: Ionized
• Formula: C₉H₁₅N₄O₉P-2
• 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)/p-2/t3-,4+,6+/m0/s1

Potential Energy
Epot(MMFF94)=3.94372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.212 g/mol
• logS: 0.58788
• SlogP: -6.599
• Reactive groups: 0

Topological Properties

• Globularity: 0.0454519
• Sterimol/B1: 3.33039
• Sterimol/B2: 4.01566
• Sterimol/B3: 4.1169
• Sterimol/B4: 4.86336
• Sterimol/L: 17.2623

Surface and Volume Properties

• Accessible surface: 536.658
• Positive charged surface: 286.777
• Negative charged surface: 249.881
• Volume: 266.125
• Hydrophobic surface: 101.66
• Hydrophilic surface: 434.998

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 3
• 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