NCID-ZINC04707856

MMsINC code: MMs02395719

• Type: Neutral
• Formula: C₁₃H₁₈N₆O₆
• SMILES: O1C(C(O)CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)NC(=O)C
• InChI: InChI=1/C13H18N6O6/c1-4(21)16-13-17-10(14)6-11(18-13)19(3-15-6)12-8(24)7(23)9(25-12)5(22)2-20/h3,5,7-9,12,20,22-24H,2H2,1H3,(H3,14,16,17,18,21)/t5-,7+,8-,9+,12-/m1/s1

Potential Energy
Epot(MMFF94)=109.775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.323 g/mol
• logS: -1.57133
• SlogP: -2.5652
• Reactive groups: 0

Topological Properties

• Globularity: 0.0495364
• Sterimol/B1: 2.79077
• Sterimol/B2: 3.35015
• Sterimol/B3: 4.22486
• Sterimol/B4: 7.03397
• Sterimol/L: 17.4382

Surface and Volume Properties

• Accessible surface: 564.667
• Positive charged surface: 419.737
• Negative charged surface: 144.93
• Volume: 294.375
• Hydrophobic surface: 223.04
• Hydrophilic surface: 341.627

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0