PUBCHEM-ZINC03870158

MMsINC code: MMs03079303

• Type: Neutral
• Formula: C₁₀H₁₅N₄O₉P
• SMILES: P(OCC1OC(n2cnc(C(=O)N)c2NC=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=29.0998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.223 g/mol
• logS: -0.04995
• SlogP: -3.6959
• Reactive groups: 0

Topological Properties

• Globularity: 0.13519
• Sterimol/B1: 3.0154
• Sterimol/B2: 3.30086
• Sterimol/B3: 5.22969
• Sterimol/B4: 5.85832
• Sterimol/L: 15.7392

Surface and Volume Properties

• Accessible surface: 557.678
• Positive charged surface: 371.545
• Negative charged surface: 186.133
• Volume: 276.5
• Hydrophobic surface: 145.653
• Hydrophilic surface: 412.025

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