SIAL-ZINC04537101

MMsINC code: MMs03919456

• Type: Neutral
• Formula: C₉H₁₂N₃O₇P
• SMILES: P1(OC2C(OC(N3C=CC(=NC3=O)N)C2O)CO1)(O)=O
• InChI: InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6+,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=2.29723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.183 g/mol
• logS: -0.55655
• SlogP: -2.1757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0956053
• Sterimol/B1: 2.48459
• Sterimol/B2: 3.29568
• Sterimol/B3: 4.13671
• Sterimol/B4: 5.39221
• Sterimol/L: 15.1752

Surface and Volume Properties

• Accessible surface: 458.133
• Positive charged surface: 269.296
• Negative charged surface: 188.837
• Volume: 227.5
• Hydrophobic surface: 152.33
• Hydrophilic surface: 305.803

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1