PUBCHEM-ZINC06020240

MMsINC code: MMs03495311

• Type: Neutral
• Formula: C₁₁H₂₂N₆O₄
• SMILES: OC(=O)CNC(=O)C(NC(=O)C(N)C)CCCN=C(N)N
• InChI: InChI=1/C11H22N6O4/c1-6(12)9(20)17-7(3-2-4-15-11(13)14)10(21)16-5-8(18)19/h6-7H,2-5,12H2,1H3,(H,16,21)(H,17,20)(H,18,19)(H4,13,14,15)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=40.8257 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: 0.0798437
• Sterimol/B1: 2.86185
• Sterimol/B2: 3.39406
• Sterimol/B3: 3.73077
• Sterimol/B4: 7.62878
• Sterimol/L: 16.3204

Surface and Volume Properties

• Accessible surface: 561.665
• Positive charged surface: 414.309
• Negative charged surface: 147.356
• Volume: 277.5
• Hydrophobic surface: 174.49
• Hydrophilic surface: 387.175

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