IBS-ZINC02128937

MMsINC code: MMs01792169

• Type: Neutral
• Formula: C₁₇H₂₁N₅O₅
• SMILES: O=C1N(C=Nc2c1cccc2)C(C(=O)NC(CCCNC(=O)N)C(O)=O)C
• InChI: InChI=1/C17H21N5O5/c1-10(22-9-20-12-6-3-2-5-11(12)15(22)24)14(23)21-13(16(25)26)7-4-8-19-17(18)27/h2-3,5-6,9-10,13H,4,7-8H2,1H3,(H,21,23)(H,25,26)(H3,18,19,27)/t10-,13-/m0/s1

Potential Energy
Epot(MMFF94)=23.4324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.385 g/mol
• logS: -3.00068
• SlogP: 0.2086
• Reactive groups: 0

Topological Properties

• Globularity: 0.063327
• Sterimol/B1: 2.2561
• Sterimol/B2: 4.96245
• Sterimol/B3: 5.69359
• Sterimol/B4: 7.01633
• Sterimol/L: 18.4939

Surface and Volume Properties

• Accessible surface: 642.425
• Positive charged surface: 409.591
• Negative charged surface: 232.835
• Volume: 336.375
• Hydrophobic surface: 325.293
• Hydrophilic surface: 317.132

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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