PUBCHEM-ZINC03875299

MMsINC code: MMs03082931

• Type: Neutral
• Formula: C₁₀H₁₄N₄O₉P+
• SMILES: P(OCC1OC([NH+]2C=3NC(=O)NC(=O)C=3N=C2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=-39.6298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.215 g/mol
• logS: -0.36761
• SlogP: -5.5925
• Reactive groups: 0

Topological Properties

• Globularity: 0.0755019
• Sterimol/B1: 2.63366
• Sterimol/B2: 3.64409
• Sterimol/B3: 4.15683
• Sterimol/B4: 7.2787
• Sterimol/L: 14.615

Surface and Volume Properties

• Accessible surface: 533.975
• Positive charged surface: 325.155
• Negative charged surface: 208.821
• Volume: 266.25
• Hydrophobic surface: 102.717
• Hydrophilic surface: 431.258

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• 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