PUBCHEM-ZINC06486947

MMsINC code: MMs03761771

• Type: Neutral
• Formula: C₁₁H₂₄N₆O₃
• SMILES: OCC(NC(=O)C(NC(=O)CN)C)CCCN=C(N)N
• InChI: InChI=1/C11H24N6O3/c1-7(16-9(19)5-12)10(20)17-8(6-18)3-2-4-15-11(13)14/h7-8,18H,2-6,12H2,1H3,(H,16,19)(H,17,20)(H4,13,14,15)/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=27.0814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.352 g/mol
• logS: -0.47579
• SlogP: -3.0195
• Reactive groups: 0

Topological Properties

• Globularity: 0.0880276
• Sterimol/B1: 2.09008
• Sterimol/B2: 5.25915
• Sterimol/B3: 5.26855
• Sterimol/B4: 6.3928
• Sterimol/L: 15.2828

Surface and Volume Properties

• Accessible surface: 575.145
• Positive charged surface: 452.454
• Negative charged surface: 122.691
• Volume: 276.625
• Hydrophobic surface: 232.646
• Hydrophilic surface: 342.499

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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