PUBCHEM-ZINC06095857

MMsINC code: MMs03541929

• Type: Neutral
• Formula: C₁₅H₂₂N₆O₃
• SMILES: O=C(NC(CCCN=C(N)N)C(=O)NCC(=O)N)c1ccccc1
• InChI: InChI=1/C15H22N6O3/c16-12(22)9-20-14(24)11(7-4-8-19-15(17)18)21-13(23)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,22)(H,20,24)(H,21,23)(H4,17,18,19)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=35.7609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.38 g/mol
• logS: -2.70622
• SlogP: -1.5599
• Reactive groups: 0

Topological Properties

• Globularity: 0.0852728
• Sterimol/B1: 2.73057
• Sterimol/B2: 3.05713
• Sterimol/B3: 3.97533
• Sterimol/B4: 11.0895
• Sterimol/L: 15.3913

Surface and Volume Properties

• Accessible surface: 632.921
• Positive charged surface: 421.616
• Negative charged surface: 211.305
• Volume: 315.75
• Hydrophobic surface: 307.874
• Hydrophilic surface: 325.047

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1