ANALYTICONDISCOVERY-ZINC03839397

MMsINC code: MMs00026559

• Type: Neutral
• Formula: C₁₈H₂₃N₅O₄
• SMILES: O=C1N2C(CC(NC(=O)c3n(ccc3)C)C2)C(=O)NC2C1N(CC2)C(=O)C
• InChI: InChI=1/C18H23N5O4/c1-10(24)22-7-5-12-15(22)18(27)23-9-11(8-14(23)17(26)20-12)19-16(25)13-4-3-6-21(13)2/h3-4,6,11-12,14-15H,5,7-9H2,1-2H3,(H,19,25)(H,20,26)/t11-,12-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=146.959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.413 g/mol
• logS: -1.18431
• SlogP: -0.7972
• Reactive groups: 0

Topological Properties

• Globularity: 0.0431479
• Sterimol/B1: 2.44976
• Sterimol/B2: 2.87679
• Sterimol/B3: 3.76747
• Sterimol/B4: 8.66478
• Sterimol/L: 17.4976

Surface and Volume Properties

• Accessible surface: 610.436
• Positive charged surface: 427.904
• Negative charged surface: 182.532
• Volume: 339.125
• Hydrophobic surface: 448.184
• Hydrophilic surface: 162.252

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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