ANALYTICONDISCOVERY-ZINC03839258

MMsINC code: MMs00026471

• Type: Neutral
• Formula: C₁₈H₂₃N₅O₄
• SMILES: O=C1N2C(CC(NC(=O)C)C2)C(=O)NC2C1N(CC2)C(=O)c1n(ccc1)C
• InChI: InChI=1/C18H23N5O4/c1-10(24)19-11-8-14-16(25)20-12-5-7-22(15(12)18(27)23(14)9-11)17(26)13-4-3-6-21(13)2/h3-4,6,11-12,14-15H,5,7-9H2,1-2H3,(H,19,24)(H,20,25)/t11-,12-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=170.867 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: 0.044596
• Sterimol/B1: 2.99785
• Sterimol/B2: 3.10275
• Sterimol/B3: 3.68355
• Sterimol/B4: 7.96669
• Sterimol/L: 17.3982

Surface and Volume Properties

• Accessible surface: 603.538
• Positive charged surface: 427.924
• Negative charged surface: 175.614
• Volume: 339.25
• Hydrophobic surface: 434.758
• Hydrophilic surface: 168.78

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