NCID-ZINC01607827

MMsINC code: MMs02259463

• Type: Neutral
• Formula: C₁₆H₂₄N₄O₃
• SMILES: OC(=O)C(Cc1ccccc1)CC(=O)C(N)CCCNC(N)=N
• InChI: InChI=1/C16H24N4O3/c17-13(7-4-8-20-16(18)19)14(21)10-12(15(22)23)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,22,23)(H4,18,19,20)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=1.68511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.393 g/mol
• logS: -1.80094
• SlogP: 0.47964
• Reactive groups: 1

Topological Properties

• Globularity: 0.0866618
• Sterimol/B1: 2.44486
• Sterimol/B2: 3.87041
• Sterimol/B3: 4.58257
• Sterimol/B4: 8.85395
• Sterimol/L: 17.8309

Surface and Volume Properties

• Accessible surface: 608.669
• Positive charged surface: 398.485
• Negative charged surface: 210.185
• Volume: 313.375
• Hydrophobic surface: 308.865
• Hydrophilic surface: 299.804

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