NCID-ZINC04531667

MMsINC code: MMs02390009

• 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)=39.8295 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: 0.10211
• Sterimol/B1: 2.84509
• Sterimol/B2: 3.13317
• Sterimol/B3: 4.55509
• Sterimol/B4: 5.72419
• Sterimol/L: 14.4867

Surface and Volume Properties

• Accessible surface: 472.353
• Positive charged surface: 292.599
• Negative charged surface: 179.754
• Volume: 239.625
• Hydrophobic surface: 138.581
• Hydrophilic surface: 333.772

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