NCID-ZINC05121096

MMsINC code: MMs02443304

• Type: Neutral
• Formula: C₁₇H₁₇N₆O₈P
• SMILES: P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1)(OCc1ccc([N+](=O)[O-])cc1)=O
• InChI: InChI=1/C17H17N6O8P/c18-15-12-16(20-7-19-15)22(8-21-12)17-13(24)14-11(30-17)6-29-32(27,31-14)28-5-9-1-3-10(4-2-9)23(25)26/h1-4,7-8,11,13-14,17,24H,5-6H2,(H2,18,19,20)/t11-,13-,14+,17+,32+/m0/s1

Potential Energy
Epot(MMFF94)=97.3771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.331 g/mol
• logS: -4.35013
• SlogP: 0.607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541382
• Sterimol/B1: 2.87533
• Sterimol/B2: 4.58602
• Sterimol/B3: 5.24912
• Sterimol/B4: 5.63674
• Sterimol/L: 20.5284

Surface and Volume Properties

• Accessible surface: 676.784
• Positive charged surface: 407.013
• Negative charged surface: 269.771
• Volume: 364.75
• Hydrophobic surface: 331.216
• Hydrophilic surface: 345.568

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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