PUBCHEM-ZINC03870161

MMsINC code: MMs03079309

• 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)=39.0425 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: 0.190101
• Sterimol/B1: 2.81044
• Sterimol/B2: 4.51971
• Sterimol/B3: 5.99234
• Sterimol/B4: 6.03837
• Sterimol/L: 14.31

Surface and Volume Properties

• Accessible surface: 550.112
• Positive charged surface: 363.709
• Negative charged surface: 186.403
• Volume: 276.375
• Hydrophobic surface: 127.542
• Hydrophilic surface: 422.57

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