PUBCHEM-ZINC06416248

MMsINC code: MMs03717327

• Type: Neutral
• Formula: C₁₁H₂₂N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)C)CCCN=C(N)N
• InChI: InChI=1/C11H22N6O4/c1-6(16-8(18)5-12)9(19)17-7(10(20)21)3-2-4-15-11(13)14/h6-7H,2-5,12H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H4,13,14,15)/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=30.4664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.335 g/mol
• logS: -0.67417
• SlogP: -2.9272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0547863
• Sterimol/B1: 2.80059
• Sterimol/B2: 3.54012
• Sterimol/B3: 3.82602
• Sterimol/B4: 8.27617
• Sterimol/L: 16.1136

Surface and Volume Properties

• Accessible surface: 577.753
• Positive charged surface: 420.796
• Negative charged surface: 156.956
• Volume: 280
• Hydrophobic surface: 188.73
• Hydrophilic surface: 389.023

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0