NCID-ZINC01727107

MMsINC code: MMs02350737

• Type: Neutral
• Formula: C₁₆H₁₈N₆O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2cnc(nc2N)N)cc1)CC(O)=O
• InChI: InChI=1/C16H18N6O5/c17-13-9(7-20-16(18)22-13)6-19-10-3-1-8(2-4-10)14(25)21-11(15(26)27)5-12(23)24/h1-4,7,11,19H,5-6H2,(H,21,25)(H,23,24)(H,26,27)(H4,17,18,20,22)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=19.1658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.357 g/mol
• logS: -2.22659
• SlogP: 0.1772
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478861
• Sterimol/B1: 2.30067
• Sterimol/B2: 2.65772
• Sterimol/B3: 5.21982
• Sterimol/B4: 6.86172
• Sterimol/L: 19.5416

Surface and Volume Properties

• Accessible surface: 627.59
• Positive charged surface: 403.681
• Negative charged surface: 223.908
• Volume: 322.75
• Hydrophobic surface: 236.104
• Hydrophilic surface: 391.486

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0