IBS-ZINC05209675

MMsINC code: MMs01931273

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₅
• SMILES: O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C\NC(Cc1nc[nH]c1)C(O)=O
• InChI: InChI=1/C17H23N5O5/c1-2-3-4-5-6-22-15(24)12(14(23)21-17(22)27)9-19-13(16(25)26)7-11-8-18-10-20-11/h8-10,13,19H,2-7H2,1H3,(H,18,20)(H,25,26)(H,21,23,27)/b12-9-/t13-/m1/s1

Potential Energy
Epot(MMFF94)=18.9494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.401 g/mol
• logS: -3.12789
• SlogP: 0.53757
• Reactive groups: 0

Topological Properties

• Globularity: 0.15619
• Sterimol/B1: 2.69172
• Sterimol/B2: 4.31727
• Sterimol/B3: 6.32433
• Sterimol/B4: 8.08391
• Sterimol/L: 16.641

Surface and Volume Properties

• Accessible surface: 655.454
• Positive charged surface: 471.807
• Negative charged surface: 183.648
• Volume: 345
• Hydrophobic surface: 361.377
• Hydrophilic surface: 294.077

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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