NCID-ZINC05767553

MMsINC code: MMs02497254

• Type: Neutral
• Formula: C₁₁H₁₈N₃O₆P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)CC1)(OCC)(O)=O
• InChI: InChI=1/C11H18N3O6P/c1-2-18-21(16,17)19-7-8-3-4-10(20-8)14-6-5-9(12)13-11(14)15/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)(H2,12,13,15)/t8-,10-/m1/s1

Potential Energy
Epot(MMFF94)=-30.1698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.254 g/mol
• logS: -1.341
• SlogP: -0.1187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0540515
• Sterimol/B1: 3.20076
• Sterimol/B2: 3.23951
• Sterimol/B3: 3.4887
• Sterimol/B4: 7.52999
• Sterimol/L: 15.2033

Surface and Volume Properties

• Accessible surface: 555.911
• Positive charged surface: 364.879
• Negative charged surface: 191.032
• Volume: 267.875
• Hydrophobic surface: 290.764
• Hydrophilic surface: 265.147

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1