NCID-ZINC04523201

MMsINC code: MMs02389701

• Type: Neutral
• Formula: C₁₉H₂₄N₇O₁₂P
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O
• InChI: InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(30)11(29)8(37-17)4-35-39(33,34)38-14-7(3-27)36-18(13(14)31)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8+,11-,12-,13+,14+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=90.6482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.412 g/mol
• logS: -1.57909
• SlogP: -4.3012
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531125
• Sterimol/B1: 3.99427
• Sterimol/B2: 4.48599
• Sterimol/B3: 5.48186
• Sterimol/B4: 5.88883
• Sterimol/L: 21.7923

Surface and Volume Properties

• Accessible surface: 804.403
• Positive charged surface: 544.72
• Negative charged surface: 259.683
• Volume: 445.5
• Hydrophobic surface: 281.607
• Hydrophilic surface: 522.796

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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