PUBCHEM-ZINC03870789

MMsINC code: MMs03079900

• Type: Neutral
• Formula: C₁₀H₁₅ClN₅O₁₃P₃
• SMILES: Clc1nc(N)c2ncn(c2n1)C1OC(COP(OP(OP(O)(O)=O)(O)=O)(O)=O)C(O)C1O
• InChI: InChI=1/C10H15ClN5O13P3/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/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=-113.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.627 g/mol
• logS: -1.66145
• SlogP: -4.0907
• Reactive groups: 1

Topological Properties

• Globularity: 0.0588716
• Sterimol/B1: 2.69204
• Sterimol/B2: 5.12121
• Sterimol/B3: 6.29708
• Sterimol/B4: 6.31173
• Sterimol/L: 19.2111

Surface and Volume Properties

• Accessible surface: 737.801
• Positive charged surface: 394.336
• Negative charged surface: 343.465
• Volume: 365.375
• Hydrophobic surface: 202.942
• Hydrophilic surface: 534.859

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0