TOSLAB-ZINC04818558

MMsINC code: MMs03949336

• Type: Neutral
• Formula: C₁₉H₂₀FN₇O
• SMILES: Fc1ccccc1C(=O)\N=C(/Nc1nc(cc(n1)C)C)\NCCc1nc[nH]c1
• InChI: InChI=1/C19H20FN7O/c1-12-9-13(2)25-19(24-12)27-18(22-8-7-14-10-21-11-23-14)26-17(28)15-5-3-4-6-16(15)20/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)(H2,22,24,25,26,27,28)

Potential Energy
Epot(MMFF94)=27.4914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.415 g/mol
• logS: -4.69104
• SlogP: 2.39621
• Reactive groups: 0

Topological Properties

• Globularity: 0.0217266
• Sterimol/B1: 2.25409
• Sterimol/B2: 3.44117
• Sterimol/B3: 6.03957
• Sterimol/B4: 8.71841
• Sterimol/L: 16.6874

Surface and Volume Properties

• Accessible surface: 648.785
• Positive charged surface: 435.036
• Negative charged surface: 213.749
• Volume: 353.375
• Hydrophobic surface: 497.614
• Hydrophilic surface: 151.171

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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