NCID-ZINC05385244

MMsINC code: MMs02457240

• Type: Neutral
• Formula: C₁₃H₁₇N₆O₇P
• SMILES: P(OCC1OC(n2c3ncnc4N(N=C(N)c(c34)c2)C)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8+,9+,13+/m0/s1

Potential Energy
Epot(MMFF94)=64.8104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.288 g/mol
• logS: -1.67026
• SlogP: -2.7448
• Reactive groups: 0

Topological Properties

• Globularity: 0.063687
• Sterimol/B1: 3.46598
• Sterimol/B2: 3.63794
• Sterimol/B3: 4.27515
• Sterimol/B4: 6.95241
• Sterimol/L: 15.993

Surface and Volume Properties

• Accessible surface: 604.368
• Positive charged surface: 414.508
• Negative charged surface: 184.53
• Volume: 313.875
• Hydrophobic surface: 201.337
• Hydrophilic surface: 403.031

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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