IBS-ZINC02160943

MMsINC code: MMs01797643

• Type: Neutral
• Formula: C₁₉H₂₅N₅O₅
• SMILES: O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(CCCNC(=O)N)C(O)=O
• InChI: InChI=1/C19H25N5O5/c1-11(2)15(24-10-22-13-7-4-3-6-12(13)17(24)26)16(25)23-14(18(27)28)8-5-9-21-19(20)29/h3-4,6-7,10-11,14-15H,5,8-9H2,1-2H3,(H,23,25)(H,27,28)(H3,20,21,29)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=32.4914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.439 g/mol
• logS: -3.40422
• SlogP: 0.8447
• Reactive groups: 0

Topological Properties

• Globularity: 0.12204
• Sterimol/B1: 2.64363
• Sterimol/B2: 2.80504
• Sterimol/B3: 6.04759
• Sterimol/B4: 9.1093
• Sterimol/L: 17.3402

Surface and Volume Properties

• Accessible surface: 669.855
• Positive charged surface: 431.162
• Negative charged surface: 238.693
• Volume: 371.25
• Hydrophobic surface: 355.697
• Hydrophilic surface: 314.158

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