NCID-ZINC03869393

MMsINC code: MMs02381172

• 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)=24.682 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: 0.0819354
• Sterimol/B1: 3.25886
• Sterimol/B2: 3.63076
• Sterimol/B3: 3.63335
• Sterimol/B4: 6.12757
• Sterimol/L: 14.6934

Surface and Volume Properties

• Accessible surface: 517.134
• Positive charged surface: 343.396
• Negative charged surface: 173.737
• Volume: 256.875
• Hydrophobic surface: 119.538
• Hydrophilic surface: 397.596

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