PUBCHEM-ZINC06529712

MMsINC code: MMs03785235

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCN=C(N)N)Cc1ccccc1
• InChI: InChI=1/C15H23N5O3/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=34.1503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.381 g/mol
• logS: -2.00376
• SlogP: -0.82063
• Reactive groups: 0

Topological Properties

• Globularity: 0.118279
• Sterimol/B1: 2.46532
• Sterimol/B2: 3.96298
• Sterimol/B3: 4.93948
• Sterimol/B4: 9.02597
• Sterimol/L: 16.8953

Surface and Volume Properties

• Accessible surface: 606.194
• Positive charged surface: 413.248
• Negative charged surface: 192.946
• Volume: 311.25
• Hydrophobic surface: 301.321
• Hydrophilic surface: 304.873

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: 0
• Oprea's lead like rule: 1