SIAL-ZINC04537104

MMsINC code: MMs03919458

• 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)=1.38665 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: 0.132449
• Sterimol/B1: 2.54495
• Sterimol/B2: 3.42336
• Sterimol/B3: 4.22711
• Sterimol/B4: 6.21473
• Sterimol/L: 13.7649

Surface and Volume Properties

• Accessible surface: 452.109
• Positive charged surface: 261.417
• Negative charged surface: 190.692
• Volume: 227
• Hydrophobic surface: 145.931
• Hydrophilic surface: 306.178

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