NCID-ZINC06004684

MMsINC code: MMs02515503

• Type: Neutral
• Formula: C₁₉H₂₆N₅O₁₀P
• SMILES: P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(OCC1OC(N2C=CC(=NC2=O)N)CC1)(O)=O
• InChI: InChI=1/C19H26N5O10P/c1-10-7-24(19(28)22-17(10)26)16-6-12(13(8-25)33-16)34-35(29,30)31-9-11-2-3-15(32-11)23-5-4-14(20)21-18(23)27/h4-5,7,11-13,15-16,25H,2-3,6,8-9H2,1H3,(H,29,30)(H2,20,21,27)(H,22,26,28)/t11-,12-,13-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=-5.06152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.416 g/mol
• logS: -1.9187
• SlogP: -1.2071
• Reactive groups: 0

Topological Properties

• Globularity: 0.106827
• Sterimol/B1: 2.10963
• Sterimol/B2: 3.45139
• Sterimol/B3: 6.95245
• Sterimol/B4: 9.38747
• Sterimol/L: 15.9946

Surface and Volume Properties

• Accessible surface: 788.252
• Positive charged surface: 506.57
• Negative charged surface: 281.682
• Volume: 423
• Hydrophobic surface: 406.432
• Hydrophilic surface: 381.82

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0