BACHEM-ZINC02560940

MMsINC code: MMs00484047

• Type: Neutral
• Formula: C₁₂H₁₉N₅O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C)Cc1nc[nH]c1)C
• InChI: InChI=1/C12H19N5O4/c1-6(13)10(18)17-9(3-8-4-14-5-15-8)11(19)16-7(2)12(20)21/h4-7,9H,3,13H2,1-2H3,(H,14,15)(H,16,19)(H,17,18)(H,20,21)/t6-,7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=69.9036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.315 g/mol
• logS: -0.86381
• SlogP: -1.62653
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751858
• Sterimol/B1: 2.12716
• Sterimol/B2: 3.23446
• Sterimol/B3: 3.77696
• Sterimol/B4: 8.21095
• Sterimol/L: 14.6969

Surface and Volume Properties

• Accessible surface: 533.066
• Positive charged surface: 383.248
• Negative charged surface: 149.818
• Volume: 269.625
• Hydrophobic surface: 242.422
• Hydrophilic surface: 290.644

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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