NCID-ZINC04972237

MMsINC code: MMs02420932

• Type: Neutral
• Formula: C₁₁H₁₆N₅O₆P
• SMILES: P(OCC1CC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C11H16N5O6P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(8(17)9(6)18)2-22-23(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5-,6-,8+,9-/m1/s1

Potential Energy
Epot(MMFF94)=-1.087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.252 g/mol
• logS: -1.00499
• SlogP: -2.1741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0970143
• Sterimol/B1: 3.11566
• Sterimol/B2: 3.13875
• Sterimol/B3: 4.99796
• Sterimol/B4: 5.55917
• Sterimol/L: 16.2271

Surface and Volume Properties

• Accessible surface: 535.52
• Positive charged surface: 380.472
• Negative charged surface: 155.048
• Volume: 273.625
• Hydrophobic surface: 169.775
• Hydrophilic surface: 365.745

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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