PUBCHEM-ZINC03871190

MMsINC code: MMs03080271

• 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)=29.7054 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: 0.118044
• Sterimol/B1: 2.45981
• Sterimol/B2: 3.68057
• Sterimol/B3: 5.77592
• Sterimol/B4: 5.89603
• Sterimol/L: 15.6464

Surface and Volume Properties

• Accessible surface: 549.729
• Positive charged surface: 348.651
• Negative charged surface: 201.078
• Volume: 271.125
• Hydrophobic surface: 263.562
• Hydrophilic surface: 286.167

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