PUBCHEM-ZINC03870790

MMsINC code: MMs03079903

• Type: Ionized
• Formula: C₁₀H₁₀ClN₅O₁₃P₃-5
• SMILES: Clc1nc(N)c2ncn(c2n1)C1OC(COP(OP(OP(=O)([O-])[O-])(=O)[O-])(=O)[O-])C(O)C1[O-]
• InChI: InChI=1/C10H14ClN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/q-1/p-4/t3-,5+,6-,9+/m0/s1

Potential Energy
Epot(MMFF94)=46.1249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.587 g/mol
• logS: -2.01905
• SlogP: -6.1805
• Reactive groups: 1

Topological Properties

• Globularity: 0.0799014
• Sterimol/B1: 2.28185
• Sterimol/B2: 5.85355
• Sterimol/B3: 6.19807
• Sterimol/B4: 6.65024
• Sterimol/L: 17.5871

Surface and Volume Properties

• Accessible surface: 686.68
• Positive charged surface: 238.759
• Negative charged surface: 447.922
• Volume: 348.875
• Hydrophobic surface: 185.954
• Hydrophilic surface: 500.726

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 8
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0