NCID-ZINC05743118

MMsINC code: MMs02493887

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₇PS
• SMILES: S=C1NC(=Nc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O)N
• InChI: InChI=1/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=-17.1204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.29 g/mol
• logS: -1.70652
• SlogP: -3.1382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0829076
• Sterimol/B1: 2.7973
• Sterimol/B2: 3.94059
• Sterimol/B3: 4.74119
• Sterimol/B4: 6.43215
• Sterimol/L: 15.994

Surface and Volume Properties

• Accessible surface: 577.376
• Positive charged surface: 348.194
• Negative charged surface: 229.182
• Volume: 283.875
• Hydrophobic surface: 133.909
• Hydrophilic surface: 443.467

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• 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