NCID-ZINC04531666

MMsINC code: MMs02390007

• Type: Neutral
• Formula: C₉H₁₃N₄O₇P
• SMILES: P1(OC2C(OC(n3cnc(C(=O)N)c3N)C2O)CO1)(O)=O
• InChI: InChI=1/C9H13N4O7P/c10-7-4(8(11)15)12-2-13(7)9-5(14)6-3(19-9)1-18-21(16,17)20-6/h2-3,5-6,9,14H,1,10H2,(H2,11,15)(H,16,17)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=39.0499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.198 g/mol
• logS: -0.36902
• SlogP: -2.6364
• Reactive groups: 0

Topological Properties

• Globularity: 0.0709681
• Sterimol/B1: 2.27877
• Sterimol/B2: 3.27518
• Sterimol/B3: 3.91001
• Sterimol/B4: 5.26193
• Sterimol/L: 15.895

Surface and Volume Properties

• Accessible surface: 474.838
• Positive charged surface: 305.777
• Negative charged surface: 169.061
• Volume: 240.125
• Hydrophobic surface: 148.41
• Hydrophilic surface: 326.428

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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