NCID-ZINC05439583

MMsINC code: MMs02462912

• Type: Neutral
• Formula: C₁₅H₂₂N₅O₇P
• SMILES: P(OCC1OC(n2c3ncnc(NCC=C(C)C)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11+,12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=33.6041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.343 g/mol
• logS: -1.98287
• SlogP: -1.0418
• Reactive groups: 0

Topological Properties

• Globularity: 0.0520173
• Sterimol/B1: 2.70594
• Sterimol/B2: 4.58518
• Sterimol/B3: 5.06961
• Sterimol/B4: 6.16368
• Sterimol/L: 19.109

Surface and Volume Properties

• Accessible surface: 679.181
• Positive charged surface: 476.842
• Negative charged surface: 202.339
• Volume: 347.75
• Hydrophobic surface: 322.38
• Hydrophilic surface: 356.801

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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