NCID-ZINC05812859

MMsINC code: MMs02501825

• Type: Neutral
• Formula: C₁₉H₂₅N₉O₃
• SMILES: O=C(Nc1cc([nH]c1)C(=O)Nc1cc(n(c1)C)C(=O)NCCC(N)=N)C1N=C(N)CC1
• InChI: InChI=1/C19H25N9O3/c1-28-9-11(7-14(28)19(31)23-5-4-15(20)21)26-18(30)13-6-10(8-24-13)25-17(29)12-2-3-16(22)27-12/h6-9,12,24H,2-5H2,1H3,(H3,20,21)(H2,22,27)(H,23,31)(H,25,29)(H,26,30)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=42.0491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.469 g/mol
• logS: -1.75648
• SlogP: 0.47867
• Reactive groups: 1

Topological Properties

• Globularity: 0.00887191
• Sterimol/B1: 2.74533
• Sterimol/B2: 3.31416
• Sterimol/B3: 3.33999
• Sterimol/B4: 9.86177
• Sterimol/L: 23.4984

Surface and Volume Properties

• Accessible surface: 755.059
• Positive charged surface: 535.205
• Negative charged surface: 219.855
• Volume: 392.5
• Hydrophobic surface: 348.536
• Hydrophilic surface: 406.523

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0