NCID-ZINC03869390

MMsINC code: MMs02381166

• Type: Neutral
• Formula: C₉H₁₅N₄O₈P
• SMILES: P(OCC1OC(n2cnc(C(=O)N)c2N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5+,6+,9-/m0/s1

Potential Energy
Epot(MMFF94)=11.9414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.213 g/mol
• logS: 0.32754
• SlogP: -3.682
• Reactive groups: 0

Topological Properties

• Globularity: 0.0926704
• Sterimol/B1: 2.93731
• Sterimol/B2: 3.08549
• Sterimol/B3: 4.0783
• Sterimol/B4: 5.72855
• Sterimol/L: 15.812

Surface and Volume Properties

• Accessible surface: 525.112
• Positive charged surface: 349.31
• Negative charged surface: 175.802
• Volume: 258.5
• Hydrophobic surface: 139.441
• Hydrophilic surface: 385.671

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0