NCID-ZINC03869815

MMsINC code: MMs02381242

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₆P
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)CC1O)(O)(O)=O
• InChI: InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m1/s1

Potential Energy
Epot(MMFF94)=-22.7535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.225 g/mol
• logS: -1.15457
• SlogP: -1.8085
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774674
• Sterimol/B1: 2.16938
• Sterimol/B2: 4.33551
• Sterimol/B3: 4.82913
• Sterimol/B4: 5.38028
• Sterimol/L: 15.8248

Surface and Volume Properties

• Accessible surface: 537.853
• Positive charged surface: 372.134
• Negative charged surface: 165.719
• Volume: 260
• Hydrophobic surface: 168.978
• Hydrophilic surface: 368.875

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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