NCID-ZINC05552132

MMsINC code: MMs02474539

• Type: Neutral
• Formula: C₁₉H₂₆N₅O₁₂P
• SMILES: P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)=O
• InChI: InChI=1/C19H26N5O12P/c1-8-5-24(19(30)22-16(8)28)13-4-9(10(6-25)34-13)36-37(31,32)33-7-11-14(26)15(27)17(35-11)23-3-2-12(20)21-18(23)29/h2-3,5,9-11,13-15,17,25-27H,4,6-7H2,1H3,(H,31,32)(H2,20,21,29)(H,22,28,30)/t9-,10-,11+,13-,14-,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=46.5369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.414 g/mol
• logS: -1.11008
• SlogP: -3.2655
• Reactive groups: 0

Topological Properties

• Globularity: 0.101829
• Sterimol/B1: 2.12819
• Sterimol/B2: 3.41185
• Sterimol/B3: 6.92082
• Sterimol/B4: 9.26633
• Sterimol/L: 15.9995

Surface and Volume Properties

• Accessible surface: 803.572
• Positive charged surface: 526.528
• Negative charged surface: 277.044
• Volume: 437
• Hydrophobic surface: 363.655
• Hydrophilic surface: 439.917

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0