PUBCHEM-ZINC03870270

MMsINC code: MMs03079407

• Type: Neutral
• Formula: C₁₀H₁₃N₄O₉P
• SMILES: P(OCC1OC(n2c3NC(=O)NC(=O)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5+,6+,9-/m0/s1

Potential Energy
Epot(MMFF94)=-1.33082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.207 g/mol
• logS: -0.25248
• SlogP: -3.0878
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863362
• Sterimol/B1: 2.15162
• Sterimol/B2: 3.12423
• Sterimol/B3: 4.99313
• Sterimol/B4: 5.6581
• Sterimol/L: 15.9343

Surface and Volume Properties

• Accessible surface: 539.295
• Positive charged surface: 326.556
• Negative charged surface: 212.738
• Volume: 268.375
• Hydrophobic surface: 140.483
• Hydrophilic surface: 398.812

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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