PUBCHEM-ZINC03872749

MMsINC code: MMs03081457

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₈P
• SMILES: P(OC1C(O)C(OC1n1c2N=C(NC(=O)c2nc1)N)CO)(O)(O)=O
• InChI: InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/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)=-0.646215 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: 0.0689576
• Sterimol/B1: 2.83993
• Sterimol/B2: 3.13388
• Sterimol/B3: 3.60759
• Sterimol/B4: 9.31789
• Sterimol/L: 13.5336

Surface and Volume Properties

• Accessible surface: 516.233
• Positive charged surface: 325.105
• Negative charged surface: 191.128
• Volume: 268.5
• Hydrophobic surface: 121.796
• Hydrophilic surface: 394.437

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