NCID-ZINC05085490

MMsINC code: MMs02438868

• Type: Neutral
• Formula: C₁₇H₁₈N₅O₆P
• SMILES: P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OCc2ccccc2)CO1)(O)=O
• InChI: InChI=1/C17H18N5O6P/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(25-6-10-4-2-1-3-5-10)13-11(27-17)7-26-29(23,24)28-13/h1-5,8-9,11,13-14,17H,6-7H2,(H,23,24)(H2,18,19,20)/t11-,13-,14+,17+/m1/s1

Potential Energy
Epot(MMFF94)=55.4704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.334 g/mol
• logS: -3.5599
• SlogP: 0.6988
• Reactive groups: 0

Topological Properties

• Globularity: 0.116518
• Sterimol/B1: 3.32423
• Sterimol/B2: 4.46653
• Sterimol/B3: 6.43856
• Sterimol/B4: 8.69402
• Sterimol/L: 14.0387

Surface and Volume Properties

• Accessible surface: 629.222
• Positive charged surface: 394.173
• Negative charged surface: 235.05
• Volume: 344.75
• Hydrophobic surface: 339.503
• Hydrophilic surface: 289.719

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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