PUBCHEM-ZINC03872742

MMsINC code: MMs03081447

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₈P
• SMILES: P(OC1C(O)C(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(O)(O)=O
• InChI: InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9-/m0/s1

Potential Energy
Epot(MMFF94)=-21.1893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.223 g/mol
• logS: -0.45324
• SlogP: -3.6735
• Reactive groups: 0

Topological Properties

• Globularity: 0.132365
• Sterimol/B1: 2.76214
• Sterimol/B2: 3.2498
• Sterimol/B3: 5.13697
• Sterimol/B4: 6.56283
• Sterimol/L: 14.2197

Surface and Volume Properties

• Accessible surface: 538.477
• Positive charged surface: 341.964
• Negative charged surface: 196.513
• Volume: 271.75
• Hydrophobic surface: 131.422
• Hydrophilic surface: 407.055

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