NCID-ZINC03873839

MMsINC code: MMs02381609

• Type: Neutral
• Formula: C₁₉H₂₅N₆O₇P
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OCC(N)Cc1ccccc1)(O)=O
• InChI: InChI=1/C19H25N6O7P/c20-12(6-11-4-2-1-3-5-11)7-30-33(28,29)31-8-13-15(26)16(27)19(32-13)25-10-24-14-17(21)22-9-23-18(14)25/h1-5,9-10,12-13,15-16,19,26-27H,6-8,20H2,(H,28,29)(H2,21,22,23)/t12-,13+,15-,16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=74.41 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.418 g/mol
• logS: -2.61617
• SlogP: -1.24343
• Reactive groups: 0

Topological Properties

• Globularity: 0.0470085
• Sterimol/B1: 3.30753
• Sterimol/B2: 3.44261
• Sterimol/B3: 4.75068
• Sterimol/B4: 8.70294
• Sterimol/L: 19.8971

Surface and Volume Properties

• Accessible surface: 773.871
• Positive charged surface: 545.185
• Negative charged surface: 228.686
• Volume: 413.125
• Hydrophobic surface: 408.676
• Hydrophilic surface: 365.195

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0