SIAL-ZINC04513829

MMsINC code: MMs03916224

• Type: Neutral
• Formula: C₁₄H₁₇N₅O₇
• SMILES: O1C(COC(=O)CCC(O)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C14H17N5O7/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)6(26-14)3-25-8(22)2-1-7(20)21/h4-6,10-11,14,23-24H,1-3H2,(H,20,21)(H2,15,16,17)/t6-,10+,11+,14+/m0/s1

Potential Energy
Epot(MMFF94)=86.8888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.318 g/mol
• logS: -1.33307
• SlogP: -1.4688
• Reactive groups: 1

Topological Properties

• Globularity: 0.0377352
• Sterimol/B1: 2.41024
• Sterimol/B2: 4.44082
• Sterimol/B3: 4.92864
• Sterimol/B4: 6.01556
• Sterimol/L: 18.3614

Surface and Volume Properties

• Accessible surface: 594.399
• Positive charged surface: 424.56
• Negative charged surface: 169.838
• Volume: 302.5
• Hydrophobic surface: 212.377
• Hydrophilic surface: 382.022

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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