PUBCHEM-ZINC03871193

MMsINC code: MMs03080277

• Type: Neutral
• Formula: C₁₀H₁₃ClN₄O₇P+
• SMILES: Clc1[nH]cnc-2[n+](cnc1-2)C1OC(COP(O)(O)=O)C(O)C1O
• InChI: InChI=1/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6+,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=38.3264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.662 g/mol
• logS: -1.73928
• SlogP: -2.3958
• Reactive groups: 0

Topological Properties

• Globularity: 0.117418
• Sterimol/B1: 2.42034
• Sterimol/B2: 3.99593
• Sterimol/B3: 5.83798
• Sterimol/B4: 6.20568
• Sterimol/L: 14.5507

Surface and Volume Properties

• Accessible surface: 543.308
• Positive charged surface: 331.095
• Negative charged surface: 212.213
• Volume: 271.375
• Hydrophobic surface: 237.023
• Hydrophilic surface: 306.285

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 4

Drug- and Lead-like Properties

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