NCID-ZINC01532627

MMsINC code: MMs02218874

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₇P
• SMILES: P(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)CC1O)(O)(O)=O
• InChI: InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1

Potential Energy
Epot(MMFF94)=-41.637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.224 g/mol
• logS: -0.85755
• SlogP: -2.6443
• Reactive groups: 0

Topological Properties

• Globularity: 0.0679571
• Sterimol/B1: 2.31779
• Sterimol/B2: 2.95683
• Sterimol/B3: 4.7211
• Sterimol/B4: 6.95532
• Sterimol/L: 15.9853

Surface and Volume Properties

• Accessible surface: 550.033
• Positive charged surface: 351.801
• Negative charged surface: 198.232
• Volume: 264.375
• Hydrophobic surface: 157.504
• Hydrophilic surface: 392.529

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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