CHEMDIV-ZINC04095138

MMsINC code: MMs00925658

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₅
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)NCC(O)=O
• InChI: InChI=1/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6,8-9H,1-3,5H2,(H,14,16)(H,15,22)(H,17,19)(H,18,23)(H,20,21)/t8-,9+/m0/s1

Potential Energy
Epot(MMFF94)=84.1885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.309 g/mol
• logS: -0.92313
• SlogP: -2.08363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0577327
• Sterimol/B1: 2.62589
• Sterimol/B2: 3.18035
• Sterimol/B3: 3.7363
• Sterimol/B4: 7.29594
• Sterimol/L: 16.7497

Surface and Volume Properties

• Accessible surface: 542.153
• Positive charged surface: 375.053
• Negative charged surface: 167.1
• Volume: 277.5
• Hydrophobic surface: 235.086
• Hydrophilic surface: 307.067

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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