NCID-ZINC05458922

MMsINC code: MMs02463494

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₄
• SMILES: O1C(C(O)C)C(NC(=O)C)CC1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C13H17N5O4/c1-6(19)11-8(17-7(2)20)3-9(22-11)18-5-16-10-12(18)14-4-15-13(10)21/h4-6,8-9,11,19H,3H2,1-2H3,(H,17,20)(H,14,15,21)/t6-,8-,9-,11+/m1/s1

Potential Energy
Epot(MMFF94)=54.1134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.31 g/mol
• logS: -1.72872
• SlogP: -0.4452
• Reactive groups: 0

Topological Properties

• Globularity: 0.125601
• Sterimol/B1: 2.16475
• Sterimol/B2: 3.7586
• Sterimol/B3: 4.01973
• Sterimol/B4: 9.14424
• Sterimol/L: 14.4243

Surface and Volume Properties

• Accessible surface: 538.387
• Positive charged surface: 374.207
• Negative charged surface: 164.18
• Volume: 270.5
• Hydrophobic surface: 289.319
• Hydrophilic surface: 249.068

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1