PUBCHEM-ZINC03869878

MMsINC code: MMs03079006

• Type: Neutral
• Formula: C₁₀H₁₃N₄O₇P
• SMILES: P(OCC1OC(n2c3NC=NC(=O)c3nc2)CC1O)(O)(O)=O
• InChI: InChI=1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7-/m1/s1

Potential Energy
Epot(MMFF94)=-1.56286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.209 g/mol
• logS: -0.80662
• SlogP: -1.7399
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742451
• Sterimol/B1: 2.85162
• Sterimol/B2: 4.22331
• Sterimol/B3: 4.54977
• Sterimol/B4: 4.88238
• Sterimol/L: 15.4532

Surface and Volume Properties

• Accessible surface: 520.373
• Positive charged surface: 323.245
• Negative charged surface: 197.128
• Volume: 255.625
• Hydrophobic surface: 173.471
• Hydrophilic surface: 346.902

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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