PUBCHEM-ZINC03872186

MMsINC code: MMs03081042

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₄
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(CCCN=C(N)N)C(O)=O
• InChI: InChI=1/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=44.9662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.38 g/mol
• logS: -1.64181
• SlogP: -1.11503
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847049
• Sterimol/B1: 2.77753
• Sterimol/B2: 4.33426
• Sterimol/B3: 5.43526
• Sterimol/B4: 7.54389
• Sterimol/L: 15.0705

Surface and Volume Properties

• Accessible surface: 616.809
• Positive charged surface: 415.39
• Negative charged surface: 201.419
• Volume: 313.25
• Hydrophobic surface: 259.329
• Hydrophilic surface: 357.48

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