PUBCHEM-ZINC03870357

MMsINC code: MMs03079494

• Type: Neutral
• Formula: C₁₁H₁₅N₄O₇P
• SMILES: P(OCC1NC(C(O)C1O)c1c2NC=NC(=O)c2[nH]c1)(O)(O)=O
• InChI: InChI=1/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=-17.8589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.236 g/mol
• logS: 0.24683
• SlogP: -2.522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796749
• Sterimol/B1: 2.6722
• Sterimol/B2: 3.0227
• Sterimol/B3: 3.86133
• Sterimol/B4: 6.47966
• Sterimol/L: 15.6869

Surface and Volume Properties

• Accessible surface: 542.478
• Positive charged surface: 348.282
• Negative charged surface: 194.196
• Volume: 268.75
• Hydrophobic surface: 128.061
• Hydrophilic surface: 414.417

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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